Antonio Frontera

Antonio Frontera's AcademicInfluence.com Rankings

Antonio Frontera

Physics

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Physics

Antonio Frontera's Degrees

PhD Physics Complutense University of Madrid
Masters Physics Complutense University of Madrid
Bachelors Physics Complutense University of Madrid

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Antonio Frontera's Published Works

Number of citations in a given year to any of this author's works

Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author

Published Works

Anion–π Interactions: Do They Exist?† (2002) (547)
OPLS all‐atom force field for carbohydrates (1997) (528)
Putting anion-π interactions into perspective. (2011) (524)
Tetrel-bonding interaction: rediscovered supramolecular force? (2013) (497)
The bright future of unconventional σ/π-hole interactions. (2015) (444)
Supramolecular Self-Assembly of M-IDA Complexes Involving Lone-Pair···π Interactions: Crystal Structures, Hirshfeld Surface Analysis, and DFT Calculations [H2IDA = iminodiacetic acid, M = Cu(II), Ni(II)] (2011) (278)
Aerogen Bonding Interaction: A New Supramolecular Force? (2015) (255)
Cooperativity in multiple unusual weak bonds (2010) (232)
On the Reliability of Pure and Hybrid DFT Methods for the Evaluation of Halogen, Chalcogen, and Pnicogen Bonds Involving Anionic and Neutral Electron Donors. (2013) (209)
Definition of the chalcogen bond (IUPAC Recommendations 2019) (2019) (203)
Not Only Hydrogen Bonds: Other Noncovalent Interactions (2020) (197)
Anion induced formation of supramolecular associations involving lone pair-π and anion-π interactions in Co(II) malonate complexes: experimental observations, Hirshfeld surface analyses and DFT studies. (2012) (188)
Halogen bonding versus chalcogen and pnicogen bonding: a combined Cambridge structural database and theoretical study (2013) (173)
A topological analysis of the electron density in anion-pi interactions. (2003) (161)
Tetrel Bonding Interactions. (2016) (153)
Relevant anion-π interactions in biological systems: the case of urate oxidase. (2011) (153)
Structure and binding energy of anion-pi and cation-pi complexes: a comparison of MP2, RI-MP2, DFT, and DF-DFT methods. (2005) (148)
Cation–π and anion–π interactions (2011) (147)
Counterintuitive interaction of anions with benzene derivatives (2002) (144)
Cation-π versus anion-π interactions: Energetic, charge transfer, and aromatic aspects (2004) (141)
Anion–π Interactions in Cyanuric Acids: A Combined Crystallographic and Computational Study (2005) (134)
Recent developments in the crystal engineering of diverse coordination modes (0–12) for Keggin-type polyoxometalates in hybrid inorganic–organic architectures (2014) (127)
MP2 study of cooperative effects between cation??, anion?? and ??? interactions (2007) (126)
Interplay Between Cation–π, Anion–π and π–π Interactions (2006) (124)
Tuning the topology of hybrid inorganic–organic materials based on the study of flexible ligands and negative charge of polyoxometalates: A crystal engineering perspective (2016) (120)
1,2,4,5-tetrazine: an unprecedented micro4-coordination that enhances ability for anion pi interactions. (2009) (111)
Tetrel bonding interactions at work: Impact on tin and lead coordination compounds (2019) (111)
A thorough anion–π interaction study in biomolecules: on the importance of cooperativity effects† †Electronic supplementary information (ESI) available: Fig. 1 and 2, Tables 1–24 and all interactions. See DOI: 10.1039/c5sc01386k (2015) (107)
Encapsulation of anions: Macrocyclic receptors based on metal coordination and anion–π interactions (2013) (103)
Anion–π interactions: must the aromatic ring be electron deficient? (2003) (99)
Pnicogen-π complexes: theoretical study and biological implications. (2012) (98)
Experimental and Computational Study of Counterintuitive ClO4–···ClO4– Interactions and the Interplay between π+–π and Anion···π+ Interactions (2014) (97)
Directionality of π-holes in nitro compounds. (2015) (94)
Different nature of the interactions between anions and HAT(CN)6: from reversible anion-π complexes to irreversible electron-transfer processes (HAT(CN)6 = 1,4,5,8,9,12-hexaazatriphenylene). (2013) (91)
Rationalization of noncovalent interactions within six new MII/8-aminoquinoline supramolecular complexes (MII = Mn, Cu, and Cd): A combined experimental and theoretical DFT study (2015) (90)
Anion−π Interactions in Bisadenine Derivatives: A Combined Crystallographic and Theoretical Study (2007) (90)
Anion–π, Lone-Pair–π, π–π and Hydrogen-Bonding Interactions in a CuII Complex of 2-Picolinate and Protonated 4,4′-Bipyridine: Crystal Structure and Theoretical Studies (2009) (89)
A combined theoretical and Cambridge Structural Database study of π-hole pnicogen bonding complexes between electron rich molecules and both nitro compounds and inorganic bromides (YO2Br, Y = N, P, and As). (2014) (88)
A Ni-based MOF for selective detection and removal of Hg2+ in aqueous medium: a facile strategy. (2017) (85)
A survey of the different roles of polyoxometalates in their interaction with amino acids, peptides and proteins. (2017) (85)
Approximate Additivity of Anion−π Interactions: An Ab Initio Study on Anion−π, Anion−π2 and Anion−π3 Complexes (2005) (84)
Unprecedented structural variations in trinuclear mixed valence Co(II/III) complexes: theoretical studies, pnicogen bonding interactions and catecholase-like activities. (2015) (84)
Substituent effects in halogen bonding complexes between aromatic donors and acceptors: a comprehensive ab initio study. (2011) (84)
Thermodynamic characterization of halide-π interactions in solution using "two-wall" aryl extended calix[4]pyrroles as model system. (2014) (83)
Design of Lead(II) Metal-Organic Frameworks Based on Covalent and Tetrel Bonding. (2015) (82)
DABCO-Induced self-assembly of a trisporphyrin double-decker cage: thermodynamic characterization and guest recognition. (2006) (82)
π-Hole aerogen bonding interactions. (2015) (81)
Very long-range effects: cooperativity between anion-pi and hydrogen-bonding interactions. (2009) (81)
Interplay between anion‐π and hydrogen bonding interactions (2008) (80)
3-Picoline mediated self-assembly of M(II)-malonate complexes (M = Ni/Co/Mn/Mg/Zn/Cu) assisted by various weak forces involving lone pair-π, π-π, and anion···π-hole interactions. (2014) (79)
Supramolecular assemblies involving anion–π and lone pair–π interactions: experimental observation and theoretical analysis (2011) (79)
A combined experimental and theoretical investigation on the role of halide ligands on the catecholase-like activity of mononuclear nickel(II) complexes with a phenol-based tridentate ligand. (2013) (78)
Use of metalloligands [CuL] (H2L = salen type di-Schiff bases) in the formation of heterobimetallic copper(II)-uranyl complexes: photophysical investigations, structural variations, and theoretical calculations. (2013) (78)
On the directionality of anion-π interactions. (2011) (77)
Spodium bonds: noncovalent interactions involving group 12 of elements. (2020) (76)
Small cycloalkane (CN)2C-C(CN)2 structures are highly directional non-covalent carbon-bond donors. (2014) (76)
Theoretical study on cooperativity effects between anion-π and halogen-bonding interactions. (2011) (76)
DABCO-directed self-assembly of bisporphyrins (DABCO=1,4-diazabicyclo[2.2.2]octane). (2005) (75)
Supramolecular assembly of Mg(II) complexes directed by associative lone pair-pi/pi-pi/pi-anion-pi/pi-lone pair interactions. (2010) (75)
Hydrogen Bond, π–π, and CH–π Interactions Governing the Supramolecular Assembly of Some Hydrazone Ligands and Their MnII Complexes – Structural and Theoretical Interpretation (2015) (72)
Towards design strategies for anion–π interactions in crystal engineering (2016) (72)
Exploration of CH⋯π interactions involving the π-system of pseudohalide coligands in metal complexes of a Schiff-base ligand (2015) (71)
Non-covalent sp(3) carbon bonding with ArCF3 is analogous to CH-π interactions. (2014) (70)
s-Tetrazine as a new binding unit in molecular recognition of anions (2003) (68)
Application of a novel 2D cadmium(II)-MOF in the formation of a photo-switch with a substantial on-off ratio. (2015) (67)
Relation between the catalytic efficiency of the synthetic analogues of catechol oxidase with their electrochemical property in the free state and substrate-bound state. (2014) (67)
A theoretical study of aromaticity in squaramide and oxocarbons (2000) (65)
Quantification of aromaticity in oxocarbons: the problem of the fictitious "nonaromatic" reference system. (2002) (65)
Two Polymorphic Forms of a Six-Coordinate Mononuclear Cobalt(II) Complex with Easy-Plane Anisotropy: Structural Features, Theoretical Calculations, and Field-Induced Slow Relaxation of the Magnetization. (2016) (63)
A Theoretical ab initio Study of the Capacity of Several Binding Units for the Molecular Recognition of Anions (2005) (63)
Cation-π versus anion-π interactions: a comparative ab initio study based on energetic, electron charge density and aromatic features (2004) (61)
Coordination complexes exhibiting anion...pi interactions: synthesis, structure, and theoretical studies. (2008) (61)
Computational study of anion recognition based on tetrel and hydrogen bonding interaction by calix[4]pyrrole derivatives (2014) (61)
Rational design, synthesis, and application of a new receptor for the molecular recognition of tricarboxylate salts in aqueous media. (2006) (60)
RCH3···O Interactions in Biological Systems: Are They Trifurcated H-Bonds or Noncovalent Carbon Bonds? (2016) (60)
Theoretical Study on the Dual Behavior of XeO3 and XeF4 toward Aromatic Rings: Lone Pair-π versus Aerogen-π Interactions. (2015) (60)
pH Dependent Formation of Unprecedented Water–Bromide Cluster in the Bromide Salts of PTP Assisted by Anion−π Interactions: Synthesis, Structure, and DFT Study (2014) (59)
MP2 Study of synergistic effects between X–H/π (X = C,N,O) and π–π interactions (2008) (58)
Dual binding mode of s-triazine to anions and cations. (2003) (58)
Ab initio study of [n.n]paracyclophane (n = 2, 3) complexes with cations: unprecedented through-space substituent effects. (2006) (58)
Experimental and theoretical study of uracil derivatives: the crucial role of weak fluorine–fluorine noncovalent interactions (2010) (58)
Regium-π bonds: An Unexplored Link between Noble Metal Nanoparticles and Aromatic Surfaces. (2018) (57)
Synergistic Anion-(π) n-π Catalysis on π-Stacked Foldamers. (2018) (56)
A Strategy to Synthesize Molecular Knots and Links Using the Hydrophobic Effect. (2018) (55)
Concurrent agostic and tetrel bonding interactions in lead(ii) complexes with an isonicotinohydrazide based ligand and several anions. (2016) (55)
On the importance of tetrel bonding interactions in lead(ii) complexes with (iso)nicotinohydrazide based ligands and several anions. (2016) (55)
Screening polymorphism in a Ni(II) metal–organic framework: experimental observations, Hirshfeld surface analyses and DFT studies (2017) (55)
Anion‐π Interactions (2006) (53)
NO3− anions can act as Lewis acid in the solid state (2017) (53)
π-Hole Interactions Involving Nitro Compounds: Directionality of Nitrate Esters (2016) (53)
Crystal engineering with coordination compounds of NiII, CoII, and CrIII bearing dipicolinic acid driven by the nature of the noncovalent interactions (2014) (53)
Trinuclear and tetranuclear adduct formation between sodium perchlorate and copper(II) complexes of salicylaldimine type ligands: Structural characterization and theoretical investigation (2011) (52)
DFT prediction of band gap in organic-inorganic metal halide perovskites: An exchange-correlation functional benchmark study (2019) (52)
Lithium diffusion in single-walled carbon nanotubes: a theoretical study (2003) (52)
σ/π-Hole noble gas bonding interactions: Insights from theory and experiment (2020) (52)
Simultaneous Interaction of Tetrafluoroethene with Anions and Hydrogen-Bond Donors: A Cooperativity Study. (2009) (51)
MII–Malonate Complexes (M = Mg, Cu, Ni and Co) Characterized by Layered Structures: Experimental Observation, Hirshfeld Surface Analysis and Theoretical Study (2013) (51)
σ-Hole Opposite to a Lone Pair: Unconventional Pnicogen Bonding Interactions between ZF3 (Z=N, P, As, and Sb) Compounds and Several Donors. (2016) (51)
Squaramide as a binding unit in molecular recognition (2000) (50)
Interplay between cation–π and hydrogen bonding interactions: Are non-additivity effects additive? (2009) (50)
Importance of R-CF3···O Tetrel Bonding Interactions in Biological Systems. (2017) (50)
Pb⋯X (X = N, S, I) tetrel bonding interactions in Pb(II) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations (2018) (50)
Syntheses, structures, properties and DFT study of hybrid inorganic-organic architectures constructed from trinuclear lanthanide frameworks and Keggin-type polyoxometalates. (2014) (49)
Anion-π interactions in flavoproteins. (2011) (49)
The influence of H-bonding on the 'ambidentate' coordination behaviour of the thiocyanate ion to Cd(II): a combined experimental and theoretical study. (2014) (49)
Anion-π Catalysis on Fullerenes. (2017) (48)
Halogen and Chalcogen Bond Energies Evaluated Using Electron Density Properties. (2019) (48)
Salt-bridge–π (sb–π) interactions at work: associative interactions of sb–π, π–π and anion–π in Cu(II)-malonate–2-aminopyridine–hexafluoridophosphate ternary system (2013) (48)
Three mononuclear octahedral cobalt(III) complexes with salicylaldimine Schiff bases: Synthesis, characterization, phenoxazinone synthase mimicking activity and DFT study on supramolecular interactions (2016) (48)
A Series of Lanthanide-Based Metal-Organic Frameworks Derived from Furan-2,5-dicarboxylate and Glutarate: Structure-Corroborated Density Functional Theory Study, Magnetocaloric Effect, Slow Relaxation of Magnetization, and Luminescent Properties. (2019) (48)
Differences in nuclearity, molecular shapes, and coordination modes of azide in the complexes of Cd(II) and Hg(II) with a "metalloligand" [CuL] (H2L = N,N'-bis(salicylidene)-1,3-propanediamine): characterization in solid and in solutions, and theoretical calculations. (2012) (47)
Quantifying conventional C–H⋯π(aryl) and unconventional C–H⋯π(chelate) interactions in dinuclear Cu(II) complexes: experimental observations, Hirshfeld surface and theoretical DFT study (2018) (47)
Energetic vs synergetic stability: a theoretical study. (2009) (46)
Conformational preferences and self-template macrocyclization of squaramide-based foldable modules. (2004) (46)
Nature of noncovalent carbon-bonding interactions derived from experimental charge-density analysis. (2015) (44)
A theoretical study of aromaticity in squaramide complexes with anions (2002) (43)
High-level Ab initio study of anion-pi interactions in pyridine and pyrazine rings coordinated to Ag(I). (2008) (43)
Structural characterization, recognition patterns and theoretical calculations of long-chain N-alkyl substituted purine and pyrimidine bases as ligands: On the importance of anion–π interactions (2013) (43)
Supramolecularly Regulated Ligands for Asymmetric Hydroformylations and Hydrogenations. (2015) (42)
A Schiff base platform: structures, sensing of Zn(ii) and PPi in aqueous medium and anticancer activity. (2017) (41)
Crystallographic and Theoretical Evidence of Anion–π and Hydrogen‐Bonding Interactions in a Squaramide–Nitrate Salt (2008) (40)
A crystalline sponge based on dispersive forces suitable for X-ray structure determination of included molecular guests† †Electronic supplementary information (ESI) available: Synthesis of macrocycle 3 together with characterization data. TGA and DSC traces. CIF files of all structures. Computationa (2015) (40)
Fluorescent sensing of Al3+ by benzophenone based Schiff base chemosensor and live cell imaging applications: Impact of keto-enol tautomerism (2017) (40)
Self-assembled molecular complexes and coordination polymers of CdII, hexamine, and monocarboxylates: structural analysis and theoretical studies of supramolecular interactions (2010) (40)
MP2 Study of Cation−(π)n−π Interactions (n = 1−4) (2006) (40)
Importance of π-Interactions Involving Chelate Rings in Addition to the Tetrel Bonds in Crystal Engineering: A Combined Experimental and Theoretical Study on a Series of Hemi- and Holodirected Nickel(II)/Lead(II) Complexes (2019) (40)
1,1,2,2-Tetracyanocyclopropane (TCCP) as supramolecular synthon. (2016) (40)
Heteronuclear cobalt(iii)/sodium complexes with salen type compartmental Schiff base ligands: methylene spacer regulated variation in nuclearity. (2018) (39)
Estimation of conventional C-Hπ (arene), unconventional C-Hπ (chelate) and C-Hπ (thiocyanate) interactions in hetero-nuclear nickel(ii)-cadmium(ii) complexes with a compartmental Schiff base. (2017) (39)
Benzyl Dihydrazone versus Thiosemicarbazone Schiff Base: Effects on the Supramolecular Arrangement of Cobalt Thiocyanate Complexes and the Generation of CoN6 and CoN4S2 Coordination Spheres (2017) (38)
A new family of Ni4 and Ni6 aggregates from the self-assembly of [Ni2] building units: role of carboxylate and carbonate bridges. (2015) (38)
π–hole interactions at work: crystal engineering with nitro-derivatives (2017) (38)
Primary Anion-π Catalysis and Autocatalysis. (2018) (38)
Observation of π-hole interactions in the solid state structures of three new copper(II) complexes with a tetradentate N4 donor Schiff base: Exploration of their cytotoxicity against MDA-MB 468 cells (2017) (37)
Lone pair–π vs π–π interactions in 5-fluoro-1-hexyluracil and 1-hexyluracil: a combined crystallographic and computational study (2010) (37)
Anion-pi interactions in four-membered rings. (2009) (37)
Counterintuitive substituent effect of the ethynyl group in ion-pi interactions. (2009) (37)
2-Aminopyrimidine Derivatives Exhibiting Anion-π Interactions: A Combined Crystallographic and Theoretical Study (2009) (36)
A theoretical study of anion-pi interactions in seven-membered rings. (2007) (36)
Design of a dual sensing highly selective cyanide chemodosimeter based on pyridinium ring chemistry (2011) (36)
The role of unconventional stacking interactions in the supramolecular assemblies of Hg(II) coordination compounds (2016) (35)
On the importance of antiparallel C O⋯C–F interactions in N 1 -(3-hydroxypropyl)-5-fluorouracilate–Hg(II) complex: A combined X-ray and DFT study (2016) (35)
A Cd(ii)-based MOF as a photosensitive Schottky diode: experimental and theoretical studies. (2017) (35)
Metal-organic and supramolecular lead(II) networks assembled from isomeric nicotinoylhydrazone blocks : the effects of ligand geometry and counter-ion on topology and supramolecular assembly (2016) (35)
Interaction of positively and negatively charged aromatic hydrocarbons with benzene and triphenylene: Towards a model of pure organic insulators (2008) (34)
Long-range effects in anion-π interactions: their crucial role in the inhibition mechanism of Mycobacterium tuberculosis malate synthase. (2014) (34)
Exploring the coordinative adaptation and molecular shapes of trinuclear CuM(II) (M = Zn/Cd) complexes derived from salen type Schiff bases: structural and theoretical studies. (2016) (34)
Crystal engineering with coordination compounds of 2,6-dicarboxy-4-hydroxypyridine and 9-aminoacridine fragments driven by different nature of the face-to-face π⋯π stacking (2014) (34)
Competition between Halogen Bonding and π-Hole Interactions Involving Various Donors: The Role of Dispersion Effects. (2015) (34)
Synthesis, structural characterization, theoretical calculations and catecholase mimetic activity of manganese-Schiff base complexes (2014) (33)
Anion-π interactions in five-membered rings: a combined crystallographic and ab initio study (2003) (33)
Solvent-driven structural topology involving energetically significant intra- and intermolecular chelate ring contacts and anticancer activities of Cu(ii) phenanthroline complexes involving benzoates: experimental and theoretical studies (2019) (33)
A novel oxalato bridged supramolecular ternary complex of Cu(II) involving energetically significant π-hole interaction: Experimental and theoretical studies (2019) (33)
Influence of ring size on the strength of carbon bonding complexes between anions and perfluorocycloalkanes. (2014) (33)
Host-guest supramolecular interactions in the coordination compounds of 4,4'-azobis(pyridine) with MnX2 (X = NCS–, NCNCN–, and PF6(–)): structural analyses and theoretical study. (2012) (33)
Supramolecular Assembly of Metal Complexes by (Aryl)I⋯dz2[PtII] Halogen Bond. (2020) (32)
Energetically favorable anti-electrostatic hydrogen bonded cationic clusters in Ni(II) 3,5-dimethylpyrazole complexes: Anticancer evaluation and theoretical studies (2019) (32)
Weak C-H/pi interaction participates in the diastereoselectivity of a host-guest complex in the presence of six strong hydrogen bonds. (2003) (32)
Analysis of the contribution of the π-acidity of the s-tetrazine ring in the crystal packing of coordination polymers (2013) (32)
Theoretical ab initio study of the interplay between hydrogen bonding, cation–π and π–π interactions (2009) (32)
Supramolecular association in Cu(II) coordination complexes involving energetically significant NO⋯NO π–hole interaction and cooperative π-stacked ternary assembly: Experimental and theoretical studies (2019) (32)
Synthesis, crystal structure, antimicrobial screening and density functional theory calculation of nickel(II), cobalt(II) and zinc(II) mononuclear Schiff base complexes (2015) (32)
Charge-assisted triel bonding interactions in solid state chemistry: A combined computational and crystallographic study (2016) (32)
A novel fluoride selective optical chemosensor based on internal charge transfer signaling (2010) (31)
X-ray Crystal Structure of a Metalled Double-Helix Generated by Infinite and Consecutive C*-AgI -C* (C*:N1 -Hexylcytosine) Base Pairs through Argentophilic and Hydrogen Bond Interactions. (2017) (31)
Understanding the forces that govern packing: a density functional theory and structural investigation of anion-π-anion and nonclassical C-H···anion interactions. (2012) (31)
The development of a promising photosensitive Schottky barrier diode using a novel Cd(ii) based coordination polymer. (2017) (31)
On the importance of unprecedented lone pair-salt bridge interactions in Cu(II)-malonate-2-amino-5-chloropyridine-perchlorate ternary system. (2013) (31)
Antiproliferative evaluation and supramolecular association in Mn(II) and Zn(II) bipyridine complexes: Combined experimental and theoretical studies. (2019) (31)
On the importance of non covalent interactions in the structure of coordination Cu(II) and Co(II) complexes of pyrazine- and pyridine-dicarboxylic acid derivatives: experimental and theoretical views (2014) (31)
Anion recognition by neutral chalcogen bonding receptors: experimental and theoretical investigation. (2020) (30)
Energetically significant unconventional π-π contacts involving fumarate in a novel coordination polymer of Zn(II): In-vitro anticancer evaluation and theoretical studies (2019) (30)
Preparation, solid-state characterization, and computational study of a crown ether attached to a squaramide. (2005) (30)
A series of 3D lanthanide coordination polymers decorated with a rigid 3,5-pyridinedicarboxylic acid linker: syntheses, structural diversity, DFT study, Hirshfeld surface analysis, luminescence and magnetic properties. (2018) (30)
Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis studies of carbohydrazone based on Zn(II) complexes (2016) (30)
Is the use of diffuse functions essential for the properly description of noncovalent interactions involving anions? (2013) (30)
Ab initio investigations of lithium diffusion in single-walled carbon nanotubes (2004) (29)
Feasibility of Single-Walled Carbon Nanotubes as Materials for CO2 Adsorption: A DFT Study (2012) (29)
Origin of the regioselective lithiation of 1,3-disubstituted heteroatom aromatics. MNDO evidence for bidentate complexation (1992) (29)
Chelate ring stacking interactions in the supramolecular assemblies of Zn(II)and Cd(II) coordination compounds: a combined experimental and theoretical study (2017) (29)
Cation-π vs anion-π interactions: a complete π-orbital analysis (2004) (29)
On the importance of anion-π interactions in the mechanism of sulfide:quinone oxidoreductase. (2013) (29)
Concurrent aerogen bonding and lone pair/anion-π interactions in the stability of organoxenon derivatives: a combined CSD and ab initio study. (2017) (29)
Observation of novel oxygen⋯oxygen interaction in supramolecular assembly of cobalt(III) Schiff base complexes: a combined experimental and computational study (2015) (29)
Self-assembly, binding, and dynamic properties of heterodimeric porphyrin macrocycles. (2005) (29)
Cationic 5-phosphonio-substituted N-heterocyclic carbenes. (2016) (28)
Asymmetric Hydrogenation of Seven-Membered C=N-containing Heterocycles and Rationalization of the Enantioselectivity. (2016) (28)
Recurrent π–π stacking motifs in three new 4,5-dihydropyrazolyl–thiazole–coumarin hybrids: X-ray characterization, Hirshfeld surface analysis and DFT calculations (2020) (28)
Competition between lone pair-π, halogen-π and triel bonding interactions involving BX3 (X = F, Cl, Br and I) compounds: an ab initio study (2017) (28)
Ionpair-π interactions favor cell penetration of arginine/tryptophan-rich cell-penetrating peptides. (2020) (28)
Supramolecular association in Cu(II) and Co(II) coordination complexes of 3,5-dimethylpyrazole: Experimental and theoretical studies (2019) (28)
Synthesis and crystal structures of three new lead(II) isonicotinoylhydrazone derivatives: Anion controlled nuclearity and dimensionality (2017) (28)
Recurrent supramolecular motifs in discrete complexes and coordination polymers based on mercury halides: prevalence of chelate ring stacking and substituent effects (2018) (28)
Molecular recognition of nucleotides in water by scorpiand-type receptors based on nucleobase discrimination. (2014) (28)
Supramolecular architecture constructed from the hemidirected lead(II) complex with N'-(4-hydroxybenzylidene)isonicotinohydrazide (2020) (27)
Role of ligand backbone of tridentate Schiff-base on complex nuclearity and bio-relevant catalytic activities of zinc(II) complexes: Experimental and theoretical investigations (2014) (27)
Intramolecular Spodium Bonds in Zn(II) Complexes: Insights from Theory and Experiment (2020) (27)
From monomers to polymers: steric and supramolecular effects on dimensionality of coordination architectures of heteroleptic mercury(II) halogenide–tetradentate Schiff base complexes (2015) (27)
Catecholase activity, DNA binding and cytotoxicity studies of a Cu(II) complex of a pyridoxal schiff base: synthesis, X-ray crystal structure, spectroscopic, electrochemical and theoretical studies (2016) (27)
A combined experimental and computational study on supramolecular assemblies in hetero-tetranuclear nickel(ii)-cadmium(ii) complexes with N2O4-donor compartmental Schiff bases. (2016) (27)
S⋅⋅⋅Sn Tetrel Bonds in the Activation of Peroxisome Proliferator-Activated Receptors (PPARs) by Organotin Molecules. (2018) (27)
Cu(II) and Co(II) coordination solids involving unconventional parallel nitrile(π)‒nitrile(π) and energetically significant cooperative hydrogen bonding interactions: Experimental and theoretical studies (2019) (27)
RI-MP2 and MPWB1K Study of π-Anion-π' Complexes: MPWB1K Performance and Some Additivity Aspects. (2011) (27)
Anion-π interactions in light-induced reactions. Their role in the amidation of (hetero)aromatic systems with activated N-aryloxyamides. (2019) (27)
Cis-trans isomerism in diphenoxido bridged dicopper complexes: role of crystallized water to stabilize the cis isomer, variation in magnetic properties and conversion of both into a trinuclear species. (2012) (26)
Polymorphism in hetero-metallic tri-nuclear CuII2CdII complexes of salicylaldimine ligand: Structural analysis and theoretical study (2013) (26)
A Combined Experimental and Theoretical Study on the Formation of a Cyclic Tetrameric Water Cluster and a Similar Type of Cyclic Cluster in Copper(II) Schiff Base Complexes (2017) (26)
Combined Experimental and Theoretical Investigation of Ligand and Anion Controlled Complex Formation with Unprecedented Structural Features and Photoluminescence Properties of Zinc(II) Complexes (2014) (26)
Can lone pair-π and cation-π interactions coexist? A theoretical study (2010) (26)
Ligand-Flexibility Controlled and Solvent-Induced Nuclearity Conversion in CuII-Based Catecholase Models: A Deep Insight Through Combined Experimental and Theoretical Investigations (2017) (25)
A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyrimidine) Salts (2007) (25)
Interplay between edge-to-face aromatic and hydrogen-bonding interactions. (2008) (25)
Hydrogen-bond assisted stabilization of the less favored conformation of a tridentate Schiff base ligand in dinuclear nickel(II) complex: An experimental and theoretical study (2010) (25)
Semicoordination Bond Breaking and Halogen Bond Making Change the Supramolecular Architecture of Metal-Containing Aggregates (2020) (25)
Estimating ring strain energies in small carbocycles by means of the Bader's theory of 'atoms-in-molecules' (2012) (25)
Substituent effects in cation-π interactions revisited: a general approach based on intrinsic properties of the arenes. (2014) (25)
Remote Control of Anion–π Catalysis on Fullerene‐Centered Catalytic Triads (2018) (25)
Supramolecular association involving nitrile–nitrile interactions in polymeric Mn(II) coordination complexes: A combined experimental and theoretical study (2019) (25)
On the preferences of five-membered chelate rings in coordination chemistry: insights from the Cambridge Structural Database and theoretical calculations. (2019) (25)
On the Mechanism of Lithiation of Hydric Aromatics: Direct NMR Evidence for Short H−Li Contacts in Mixed Aggregates1 (1996) (25)
Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of thiosemicarbazone complexes of Mn+ ions (n = 2, 3; M = Ni, Cd, Mn, Co and Cu) (2016) (25)
Boron triel bonding: a weak electrostatic interaction lacking electron-density descriptors. (2018) (25)
Werner type clathrates involving guest benzoic acid and benzoate in discrete Mn(II) hosts: Experimental and theoretical studies (2019) (25)
Predicting experimental complexation-induced changes in (1)H NMR chemical shift for complexes between zinc-porphyrins and amines using the ab initio/GIAO-HF methodology. (2002) (24)
Phosphatase Mimicking Activity of Two Zinc(II) Schiff Base Complexes with Zn2O2 Cores: NBO Analysis and MEP Calculation to Estimate Non‐Covalent Interactions (2017) (24)
Solvent-Triggered Cis/Trans Isomerism in Cobalt Dioxolene Chemistry: Distinguishing Effects of Packing on Valence Tautomerism. (2016) (24)
Triple-bridged ferromagnetic nickel(II) complexes: a combined experimental and theoretical DFT study on stabilization and magnetic coupling. (2014) (24)
Synthesis, X-ray structure analysis and computational studies of novel bis(thiocarbamoyl) disulfides with non-covalent S···N and S···S interactions (2006) (24)
Synthesis, structure, and binding properties of lipophilic cavitands based on a calix[4]pyrrole-resorcinarene hybrid scaffold. (2014) (24)
Energetically significant antiparallel π-stacking contacts in Co(II), Ni(II) and Cu(II) coordination compounds of pyridine-2,6-dicarboxylates: Antiproliferative evaluation and theoretical studies (2020) (24)
Surprising behaviour of M–CO(lone pair)⋯π(arene) interactions in the solid state of fluorinated oxaphosphirane complexes (2015) (24)
Exploration of photocatalytic activity of an end-on azide bridged one-dimensional cadmium(II) Schiff base complex for the degradation of organic dye in visible light (2017) (24)
Influence of accompanying anions on supramolecular assembly and coordination geometry in HgII complexes with 8-aminoquinoline: experimental and theoretical studies (2013) (24)
Theoretical and crystallographic study of edge-to-face aromatic interactions between pyridine moieties and benzene (2009) (24)
Experimental observation and theoretical investigation of a novel Cd(II) complex with π-hole interactions involving nitro groups (2015) (24)
MP2 study of anion–π complexes of trifluoro-s-triazine with tetrahedral and octahedral anions (2007) (23)
π‐Hole Interactions Involving Nitro Aromatic Ligands in Protein Structures (2019) (23)
Tetranuclear manganese(II) complexes of hydrazone and carbohydrazone ligands: Synthesis, crystal structures, magnetic properties, Hirshfeld surface analysis and DFT calculations (2016) (23)
On the Versatility of BH2 X (X=F, Cl, Br, and I) Compounds as Halogen-, Hydrogen-, and Triel-Bond Donors: An Ab Initio Study. (2016) (23)
A combined experimental and computational study of supramolecular assemblies in ternary copper(II) complexes with a tetradentate N4 donor Schiff base and halides (2014) (23)
Charge-assisted hydrogen bond and nitrile⋯nitrile interaction directed supramolecular associations in Cu(ii) and Mn(ii) coordination complexes: anticancer, hematotoxicity and theoretical studies (2020) (22)
Modulation of coordination in pincer-type isonicotinohydrazone Schiff base ligands by proton transfer (2019) (22)
On the Importance of σ–Hole Interactions in Crystal Structures (2021) (22)
Dual Cation and Anion Acceptor Molecules. The Case of the (η6-C6H6)(η6C6F6)Cr(0) Complex (2007) (22)
Valence tautomerism induced nucleophilic ipso substitution in a coordinated tetrabromocatecholate ligand and diverse catalytic activity mimicking the function of phenoxazinone synthase (2016) (22)
Charge assisted chalcogen bonds: CSD and DFT analyses and biological implication in glucosidase inhibitors. (2020) (22)
2,5-Furandicarboxylic acid as a linker for lanthanide coordination polymers: the role of heteroaromatic π–π stacking and hydrogen bonding (2019) (22)
A methodological analysis for the assessment of non-covalent π interactions (2011) (22)
Hydrothermal synthesis, X-ray structure and DFT and magnetic studies of a (H2SiW12O40)(2-) based one-dimensional linear coordination polymer. (2015) (22)
Pnictogen-bonding catalysis: brevetoxin-type polyether cyclizations† †Electronic supplementary information (ESI) available: Detailed procedures and results for all reported experiments. CCDC 1999316–1999326. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0sc025 (2020) (22)
Ab initio investigations of lithium insertion in boron and nitrogen-doped single-walled carbon nanotubes (2005) (22)
Anion⋅⋅⋅Anion Interactions Involving σ‐Holes of Perrhenate, Pertechnetate and Permanganate Anions (2021) (22)
Unexpected chalcogen bonds in tetravalent sulfur compounds. (2019) (22)
Regium-π vs Cation-π Interactions in M2 and MCl (M = Cu, Ag and Au) Complexes with Small Aromatic Systems: An ab Initio Study (2018) (22)
Substituent effects in ion-pi interactions: fine-tuning via the ethynyl group. (2010) (22)
Supramolecular association involving antiparallel CO⋯CO and anion–π contacts in Co(II) and Mn(II) complexes involving 2,5-pyridinedicarboxylate: Anticancer evaluation and theoretical studies (2019) (22)
Synthesis and Crystal Structures of μ-Oxido- and μ-Hydroxido-Bridged Dinuclear Iron(III) Complexes with an N2O Donor Ligand – A Theoretical Study on the Influence of Weak Forces on the Fe–O–Fe Bridging Angle (2011) (22)
Unexpected nonadditivity effects in anion-π complexes. (2011) (21)
Electrostatically enhanced FF interactions through hydrogen bonding, halogen bonding and metal coordination: an ab initio study. (2016) (21)
Molecular Electrostatic Potential and Noncovalent Interactions in Derivatives of Group 8 Elements (2021) (21)
Experimental and Theoretical Study of Aromaticity Effects in the Solid State Architecture on Squaric Acid Derivatives (2014) (21)
Non-covalent tetrel bonding interactions in hemidirectional lead(ii) complexes with nickel(ii)-salen type metalloligands (2018) (21)
Synthesis, crystal structure, magnetic property and DFT calculations of an unusual dinuclear μ2-alkoxido bridged iron(III) complex. (2013) (21)
Tuning of the anion–π interaction (2012) (21)
Molecular electrostatic potential and “atoms‐in‐molecules” analyses of the interplay between π‐hole and lone pair···π/X–H···π/metal···π interactions (2018) (21)
Bifurcated Halogen Bonding Involving Two Rhodium(I) Centers as an Integrated σ-Hole Acceptor (2021) (21)
Auxiliary Part of Ligand Mediated Unique Coordination Chemistry of Copper (II) (2016) (21)
H-Bonded anion-anion complex trapped in a squaramido-based receptor. (2018) (21)
π-Hole···dz2[PtII] Interactions with Electron-Deficient Arenes Enhance the Phosphorescence of PtII-Based Luminophores. (2020) (20)
Two Zinc(II)-Based Metal Complexes of New Pyrimidine Derived Ligand: Anion-Dependent Structural Variations and Charge Transport Property Analysis (2018) (20)
A polynuclear and two dinuclear copper(II) Schiff base complexes: Synthesis, characterization, self-assembly, magnetic property and DFT study (2017) (20)
One-Pot Route to X-perfluoroarenes (X = Br, I) Based on FeIII-Assisted C–F Functionalization and Utilization of These Arenes as Building Blocks for Crystal Engineering Involving Halogen Bonding (2020) (20)
A combined experimental and theoretical study of the supramolecular self-assembly of Cu(II) malonate complex assisted by various weak forces and water dimer (2014) (20)
Halogen bonding effects on the outcome of reactions at metal centres. (2019) (20)
Formation of a water-mediated assembly of two neutral copper(II) Schiff base fragments with a Cu2(NCS)4 moiety: exploration of non-covalent C–H⋯π(bimetallo ring) interactions (2018) (20)
Energetically significant unconventional O H⋯π contacts involving discrete guest (H2O)8 clusters in a fumarato bridged polymeric supramolecular host of Ni(II) phenanthroline: Antiproliferative evaluation and theoretical studies (2020) (20)
On the importance of Pb⋯X (X = O, N, S, Br) tetrel bonding interactions in a series of tetra- and hexa-coordinated Pb(II) compounds (2018) (20)
Synthesis, X-ray characterization, DFT calculations and Hirshfeld surface analysis of Zn(II) and Cd(II) complexes based on isonicotinoylhydrazone ligand (2016) (20)
Anion⋅⋅⋅Anion Coinage Bonds: The Case of Tetrachloridoaurate (2021) (19)
A highly selective “ON–OFF” probe for colorimetric and fluorometric sensing of Cu2+ in water (2017) (19)
Induced-Polarization Energy Map: A Helpful Tool for Predicting Geometric Features of Anion-π Complexes. (2007) (19)
Methylene spacer regulated variation in conformation of tetradentate N2O2 donor Schiff bases trapped in manganese(III) complexes (2018) (19)
Hydrogen- and halogen-bond cooperativity in determining the crystal packing of dihalogen charge-transfer adducts : a study case from heterocyclic pentatomic chalcogenone donors (2017) (19)
A novel method for copper(II) mediated region-selective bromination of aromatic rings under mild conditions (2016) (19)
H-Bonded anion-anion complexes in fentanyl citrate polymorphs and solvates. (2019) (19)
σ-Hole halogen bonding interactions in a mixed valence cobalt(III/II) complex and anti-electrostatic hydrogen bonding interaction in a cobalt(III) complex: a theoretical insight (2018) (19)
Importance of polarization assisted/resonance assisted hydrogen bonding interactions and unconventional interactions in crystal formations of five new complexes bearing chelidamic acid through a proton transfer mechanism (2015) (19)
Diaryliodonium as a double σ-hole donor: the dichotomy of thiocyanate halogen bonding provides divergent solid state arylation by diaryliodonium cations (2020) (19)
A Combined Experimental and Theoretical Study of Anion-π Interactions in N6- and N9-Decyladenine Salts (2010) (19)
Supramolecular assembly of a 2D coordination polymer bearing pyridine-N-oxide-2,5-dicarboxylic acid and copper ion: X-ray crystallography and DFT calculations (2020) (18)
Antiproliferative evaluation and supramolecular association involving electrostatically enhanced π-π interaction in isostructural coordination solids of Mn(II), Co(II) and Zn(II) chlorobenzoates: Experimental and theoretical studies (2019) (18)
Synthesis, structure, magnetic property and self-assembly of two double end-on azide bridged ferromagnetic nickel(II) complexes with distinct bidentate blocking ligands: A combined experimental and theoretical study (2015) (18)
Substituent Effects in Multivalent Halogen Bonding Complexes: A Combined Theoretical and Crystallographic Study (2017) (18)
Enantiopure bisphosphine ligands with appended crown ether groups as regulation sites for Rh-mediated hydrogenations (2015) (18)
Adipato bridged novel hexanuclear Cu(ii) and polymeric Co(ii) coordination compounds involving cooperative supramolecular assemblies and encapsulated guest water clusters in a square grid host: antiproliferative evaluation and theoretical studies. (2020) (18)
One pot synthesis of two cobalt(iii) Schiff base complexes with chelating pyridyltetrazolate and exploration of their bio-relevant catalytic activities (2018) (18)
Synthesis, X-ray characterization and DFT studies of bis-N-imidazolylpyrimidine salts: the prominent role of hydrogen bonding and anion–π interactions (2014) (18)
Methylene spacer regulated variation in molecular and crystalline architectures of cobalt(iii) complexes with reduced Schiff base ligands: a combined experimental and theoretical study. (2019) (18)
RNAs' uracil quartet model with a non-essential metal ion. (2011) (18)
Nitropyridine-1-Oxides as Excellent π-Hole Donors: Interplay between σ-Hole (Halogen, Hydrogen, Triel, and Coordination Bonds) and π-Hole Interactions (2019) (18)
Chalcogen ‘like-like’ Interactions Involving Trisulphide and Triselenide Compounds: A Combined CSD and Ab Initio Study (2018) (18)
Theoretical study on σ- and π-hole carboncarbon bonding interactions: implications in CFC chemistry. (2016) (18)
Reaction of Cu(II) Chelates with Uranyl Nitrate to Form a Coordination Complex or H-Bonded Adduct: Experimental Observations and Rationalization by Theoretical Calculations. (2020) (17)
Structural and energetic features of single-walled carbon nanotube junctions: a theoretical ab initio study (2004) (17)
Theoretical ab Initio Study on Cooperativity Effects between Nitro π-hole and Halogen Bonding Interactions. (2019) (17)
Engineering Crystals Using sp3‐C Centred Tetrel Bonding Interactions (2020) (17)
On the Importance of Pnictogen and Chalcogen Bonding Interactions in Supramolecular Catalysis (2021) (17)
Enhanced Photosensitive Schottky Diode Behavior of Pyrazine over 2-Aminopyrimidine Ligand in Copper(II)-Phthalate MOFs: Experimental and Theoretical Rationalization (2018) (17)
Two mixed-ligand cadmium(II) compounds bearing 5-nitrosopyrimidine and N-donor aromatic blocks: self-assembly generation, structural and topological features, DFT studies, and Hirshfeld surface analysis (2016) (17)
Recurrent Supramolecular Motifs in a Series of Acid–Base Adducts Based on Pyridine-2,5-Dicarboxylic Acid N-Oxide and Organic Bases: Inter- and Intramolecular Hydrogen Bonding (2020) (17)
Theoretical and Crystallographic Study of Lead(IV) Tetrel Bonding Interactions. (2019) (17)
Bifurcated μ2-I···(N,O) Halogen Bonding: The Case of (Nitrosoguanidinate)NiII Cocrystals with Iodine(I)-Based σ-Hole Donors (2020) (17)
On the Importance of Halogen–Halogen Interactions in the Solid State of Fullerene Halides: A Combined Theoretical and Crystallographic Study (2017) (17)
Erroneous behaviour of the widely used MP2(full)/aug-cc-pVXZ (X = D,T) level of theory for evaluating the BSSE in ion-π complexes (2010) (17)
Predicting Directed Lithiations by Means of MNDO-Determined Agostic Interaction Parameters and Proximity Features. Peri Lithiation of Polyhydric Phenolic Compounds (1995) (17)
Inorganic–organic hybrid materials based on PbBr2 and pyridine–hydrazone blocks – structural and theoretical study (2016) (17)
Intramolecular Noncovalent Carbon Bonding Interaction Stabilizes the cis Conformation in Acylhydrazones. (2018) (17)
On the Importance of Noncovalent Carbon-Bonding Interactions in the Stabilization of a 1D Co(II) Polymeric Chain as a Precursor of a Novel 2D Coordination Polymer. (2016) (16)
Dinuclear and heptanuclear nickel(II) complexes: Anion coordination induced ligand arm hydrolysis and aggregation around a nickel(II) core (2013) (16)
Anion-reliant structural versatility of novel cadmium(II) complexes: Synthesis, crystal structures, photoluminescence properties and exploration of unusual O···S chalcogen bonding involving thiocyanate coligand (2018) (16)
Structures, photoresponse properties and DNA binding abilities of 4-(4-pyridinyl)-2-pyridone salts (2019) (16)
Synthesis, Characterization, DFT Study, Catechol Oxidase and Phenoxazinone Synthase Like Activities of Two New Manganese(IV) Schiff Base Complexes (2017) (16)
Two new copper and nickel complexes of pyridine-2,6-dicarboxylic acid N-oxide and their proton transferred salts: Solid state and DFT insights (2015) (16)
Multicomponent Supramolecular Assemblies of Melamine and α-Hydroxycarboxylic Acids: Understanding the Hydrogen Bonding Patterns and Their Physicochemical Consequences (2018) (16)
Synthesis, X-ray characterization and DFT studies of N-benzimidazolyl-pyrimidine–M(II) complexes (M = Cu, Co and Ni): the prominent role of π-hole and anion–π interactions (2015) (16)
EPR interpretation, magnetism and biological study of a Cu(II) dinuclear complex assisted by a schiff base precursor (2017) (16)
Two Geometrical Isomers of a 1D Coordination Polymer: Rationalization by Theoretical Calculations and Variation of Electrical Properties with the Change in Binding Mode of Dicarboxylate Linker (2019) (16)
Indirect influence of alkyl substituent on sigma-hole interactions: The case study of antimony(III) diphenyldithiophosphates with covalent Sb-S and non-covalent Sb⋯S pnictogen bonds (2019) (16)
Theoretical and Crystallographic Study of the Dual σ/π Anion Binding Affinity of Quinolizinylium Cation. (2008) (16)
Experimental and theoretical study of thymine and cytosine derivatives: the crucial role of weak noncovalent interactions (2012) (16)
Synchronized On/Off Switching of Four Binding Sites for Water in a Molecular Solomon Link. (2019) (16)
Synthesis, structure and DFT study of a chelidamic acid based Cu coordination polymer: On the importance of π–π interactions and hexameric water clusters (2015) (16)
Irradiation Specified Conformational Change in a Small Organic Compound and Its Effect on Electrical Properties (2016) (16)
Halogen bonds in Protein-Nucleic Acid recognition. (2020) (16)
Theoretical ab initio study of anion–π interactions in inorganic rings (2012) (16)
Anion–π interactions in [S4N3]+ rings (2013) (16)
Design of end-on cyanato bridged trinuclear Cu(II) Schiff base complex with salen type Schiff base ligand: synthesis, structural investigation and DFT study (2017) (15)
DFT Analysis of Uncommon π···H-Bond Array Interaction in a New Pterostilbene/Theophylline Cocrystal (2020) (15)
Unveiling the effects of the in situ generated arene anion radical and imine radical on catecholase like activity: a DFT supported experimental investigation. (2017) (15)
Accidental Orthogonality Induced Weak Magnetic Coupling in a Dinuclear Copper(II) Complex: Exploration of Unconventional C‐H⋅⋅⋅π(SCN) Interactions and Catechol Oxidase Activity (2017) (15)
On the importance of antiparallel π–π interactions in the solid state of isatin-based hydrazides (2019) (15)
Syntheses of four new asymmetric Schiff bases and their Cu(II) complexes: Theoretical calculations to rationalize the packing of molecules in the crystals (2018) (15)
Electrophilic behaviour of 3-methyl-2-methylthio-1,3,4-thiadiazolium salts: A multimodal theoretical approach (2005) (15)
Unconventional formation of a 1D-chain of H-bonded water molecules in bipyridine-based supramolecular hexameric hosts of isostructural coordination compounds of Co(II) and Zn(II): Antiproliferative evaluation and theoretical studies (2020) (15)
Favipiravir: insight into the crystal structure, Hirshfeld surface analysis and computational study (2021) (15)
Synthesis, X-ray Characterization and DFT study of a novel Fe(III)–Pyridine-2,6-Dicarboxylic Acid N-oxide Complex with Unusual Coordination Mode (2016) (15)
Unconventional DNA-relevant π-stacked hydrogen bonded arrays involving supramolecular guest benzoate dimers and cooperative anion–π/π–π/π–anion contacts in coordination compounds of Co(ii) and Zn(ii) phenanthroline: experimental and theoretical studies (2020) (15)
Adenine as a Halogen Bond Acceptor: A Combined Experimental and DFT Study (2019) (15)
Tetrel Bonding and Other Non-Covalent Interactions Assisted Supramolecular Aggregation in a New Pb(II) Complex of an Isonicotinohydrazide (2020) (15)
Ab initio calculations on zinc porphyrins complexed to amines: geometrical details and NMR chemical shifts (2000) (15)
Synthesis, X-ray characterization and regium bonding interactions of a trichlorido(1-hexylcytosine)gold(iii) complex. (2020) (14)
Importance of chelate–chelate stacking interactions in crystal structures of square pyramidal copper(II) complexes with two distinct chelating bidentate ligands (2016) (14)
A combined experimental and theoretical study on supramolecular assemblies in octahedral cobalt(III) salicylaldimine complexes having pendant side arms (2016) (14)
Formation of a tetranuclear supramolecule via non-covalent Pb⋯Cl tetrel bonding interaction in a hemidirected lead(ii) complex with a nickel(ii) containing metaloligand (2019) (14)
Magnetic, luminescence, topological and theoretical studies of structurally diverse supramolecular lanthanide coordination polymers with flexible glutaric acid as a linker (2019) (14)
Importance of C–H⋯π interactions in stabilizing the syn/anti arrangement of pendant alkoxy side arms in two manganese(IV) Schiff base complexes: exploration of catechol oxidase and phenoxazinone synthase like activities (2017) (14)
Covalent and Non-covalent Noble Gas Bonding Interactions in XeFn Derivatives (n = 2–6): A Combined Theoretical and ICSD Analysis (2020) (14)
Diaryliodonium Tetrachloroplatinates(II): Recognition of a Trifurcated Metal-Involving μ3-I···(Cl,Cl,Pt) Halogen Bond (2021) (14)
On the Importance of π-Hole Beryllium Bonds: Theoretical Study and Biological Implications. (2017) (14)
Ionpair-π interactions favor cell penetration of arginine/tryptophan-rich cell-penetrating peptides (2019) (14)
Cooperative influence of pseudohalides and ligand backbone of Schiff-bases on nuclearity and stereochemistry of cobalt(iii) complexes: experimental and theoretical investigation. (2017) (14)
Valence‐Tautomerism‐Driven Aromatic Nucleophilic Substitution in Cobalt‐Bound Tetrabromocatecholate Ligands – Influence of Positive Charge at the Ligand Backbone on Phenoxazinone Synthase Activity (2018) (14)
Crystal engineering with pyrazolyl-thiazole derivatives: structure-directing role of π-stacking and σ-hole interactions (2021) (14)
Dangling and Hydrolyzed Ligand Arms in [Mn3] and [Mn6] Coordination Assemblies: Synthesis, Characterization, and Functional Activity. (2017) (14)
On the Importance of C-H/π and C-H⋅⋅⋅H-C Interactions in the Solid State Structure of 15-Lipoxygenase Inhibitors Based on Eugenol Derivatives. (2015) (14)
Bipolar behaviour of salt-bridges: a combined theoretical and crystallographic study (2018) (14)
Self-assembly hexanuclear metallacontainer hosting halogenated guest species and sustaining structure of 3D coordination framework. (2011) (14)
Influence of para substituents in controlling photophysical behavior and different non-covalent weak interactions in zinc complexes of a phenol based "end-off" compartmental ligand. (2015) (13)
A versatile quinoxaline derivative serves as a colorimetric sensor for strongly acidic pH. (2018) (13)
Supramolecular nanotubes based on halogen bonding interactions: cooperativity and interaction with small guests. (2017) (13)
Spodium bonding in five coordinated Zn(ii): a new player in crystal engineering? (2021) (13)
A combined experimental and theoretical analysis of the solid-state supramolecular self-assembly of N-(2,4-dichlorophenyl)-1-naphthamide: Synthesis, anticholinesterase potential and molecular docking analysis (2019) (13)
Charge assisted halogen and pnictogen bonds: insights from the Cambridge Structural Database and DFT calculations (2020) (13)
A “nucleophilic” iodine in a halogen-bonded iodonium complex manifests an unprecedented I+···Ag+ interaction (2021) (13)
Cadmium(II) complexes containing N,N′-dimethylviolurate as ligand or counteranion: synthesis, characterization, crystal structures and DFT study (2015) (13)
Energetically significant nitrile⋯nitrile and unconventional C–H⋯π(nitrile) interactions in pyridine based Ni(II) and Zn(II) coordination compounds: Antiproliferative evaluation and theoretical studies (2021) (13)
Exploration of Br⋯O halogen bonding interactions in dinuclear vanadium(V) complexes with Schiff base ligands (2020) (13)
Structural diversity and non-covalent interactions in Cd(II) and Zn(II) complexes derived from 3,5-dinitrobenzoic acid and pyridine: Experimental and theoretical aspects (2016) (13)
Cooperativity effects between non-covalent interactions: Are they important for Z-DNA stability? (2010) (13)
A new spodium bond driven coordination polymer constructed from mercury(ii) azide and 1,2-bis(pyridin-2-ylmethylene)hydrazine (2020) (13)
Diastereoselective Amplification of a Mechanically Chiral [2]Catenane (2021) (13)
"Like-like" tetrel bonding interactions between Sn centres: a combined ab initio and CSD study. (2019) (13)
The first X-ray structure of a silver–nucleotide complex: interaction of ion Ag(I) with cytidine-5′-monophosphate (2017) (13)
New pyridoxal based chemosensor for selective detection of Zn2+: Application in live cell imaging and phosphatase activity response (2017) (12)
Metal Centers as Nucleophiles: Oxymoron of Halogen Bond‐Involving Crystal Engineering (2021) (12)
The crucial role of chelate-chelate stacking interactions in the crystal structure of a square planar copper(II) complex (2017) (12)
Syntheses, crystal structures and density functional theory investigations of copper(II) complexes bearing tridentate Schiff base ligands derived from 8-aminoquinoline (2015) (12)
o-Tolidine: A new reagent for a simple nephelometric determination of anionic surfactants (2005) (12)
A dodecanuclear copper(II) cage self-assembled from six dicopper building units. (2014) (12)
Structures, Photoresponse Properties, and Biological Activity of Dicyano-Substituted 4-Aryl-2-pyridone Derivatives (2019) (12)
Coordination Polymers Based on Phthalic Acid and Aminopyrazine Ligands: On the Importance of N–H···π Interactions (2018) (12)
Exploration of unconventional π–hole and C–H⋯H–C types of supramolecular interactions in a trinuclear Cd(II) and a heteronuclear Cd(II)–Ni(II) complex and experimental evidence for preferential site selection of the ligand by 3d and 4d metal ions (2016) (12)
Mixed-ligand complexes of zinc(II) with 1,1-dicyanoethylene-2,2-dithiolate and N-donor ligands: A combined experimental and theoretical study (2018) (12)
Recurrent motifs in pharmaceutical cocrystals involving glycolic acid: X-ray characterization, Hirshfeld surface analysis and DFT calculations (2020) (12)
The N-atom in [N(PR3)2]+ cations (R = Ph, Me) can act as electron donor for (pseudo) anti-electrostatic interactions (2015) (12)
Self-assembly synthesis, structure, topology, and magnetic properties of a mononuclear Fe(iii)-violurate derivative: a combined experimental and theoretical study. (2016) (12)
Metallomacrocycles as anion receptors: combining hydrogen bonding and ion pair based hosts formed from Ag(I) salts and flexible bis- and tris-pyrimidine ligands. (2013) (12)
A versatile chemosensor for the detection of Al3+ and picric acid (PA) in aqueous solution. (2018) (12)
Two types of nitrito support for μ₄-oxido-bridged [Cu₄] complexes: synthesis, crystal structures, magnetic properties and DFT analysis. (2015) (12)
On the importance of π-hole spodium bonding in tricoordinated HgII complexes. (2020) (12)
Reversible switching of the electronic ground state in a pentacoordinated Cu(II) complex. (2013) (12)
Effect of a methyl group on the spontaneous resolution of a square-pyramidal coordination compound: crystal packing and conglomerate formation (2012) (12)
Surface-grafted lanthanoid complexes of the tungstosilicate polyanion [SiW12O40]4-: a synthetic, structural and computational investigation. (2018) (12)
On the Importance of Halogen Bonding Interactions in Two X-ray Structures Containing All Four (F, Cl, Br, I) Halogen Atoms (2021) (12)
Interplay between ion–π and Ar/π Van der Waals interactions (2012) (12)
Suitable Interplay between Various Conventional and Unconventional Non‐Covalent Interactions in Forming Self‐Assembled Supramolecules of Two Ni(II)/Zn(II) Schiff Base Complexes (2017) (11)
Tetrel Bonding Interactions in Perchlorinated Cyclopenta- and Cyclohexatetrelanes: A Combined DFT and CSD Study (2018) (11)
Lone pair–π vs. σ-hole–π interactions in bromine head-containing oxacalix[2]arene[2]triazines (2018) (11)
A combined experimental and theoretical study to explore the importance of σ-Hole carbon bonding interactions in stabilizing molecular assemblies (2017) (11)
Complexes of Zinc(II) with N-Imidazolyl- and N-Pyrazolylpyrimidine Donor Ligands: Synthesis, Crystal Structures, and Theoretical Study (2012) (11)
Anion dependent supramolecular architectures in Cu(II) complexes containing N2O-donor Schiff-base and 4,4′-bipyridine ligands: Structural analyses and theoretical studies (2016) (11)
Solid-State Redox Chemistry: Preparation of 1,4-Naphthoquinone, Hydroquinone, and the Corresponding Mixed Quinhydrone in the Solid State (1995) (11)
MP2 study of the dual sigma/pi-anion-binding affinity of fluorinated phthallic acid anhydrides. (2008) (11)
Reconciling Experiment and Theory in the Use of Aryl-Extended Calix[4]pyrrole Receptors for the Experimental Quantification of Chloride–π Interactions in Solution (2015) (11)
Synthesis and structure of 1,3-dimethyl-5-(p-sulfonamide-phenylazo)-6-aminouracil and its Ni(II) complex: Topological insights and investigation for noncovalent interactions (2017) (11)
Oxalato bridged coordination polymer of manganese(iii) involving unconventional O⋯π-hole(nitrile) and antiparallel nitrile⋯nitrile contacts: antiproliferative evaluation and theoretical studies (2020) (11)
OPLS all-atom force field for squaramides and squaric acid (2001) (11)
Energetically significant cooperative π-stacked ternary assemblies in Ni(II) phenanthroline compounds involving discrete water clusters: Anticancer activities and theoretical studies (2020) (11)
Supramolecular assemblies involving salt bridges: DFT and X-ray evidence of bipolarity (2020) (11)
Quantifying intramolecular Halogen Bonds in Nucleic Acids: A combined PDB and theoretical study. (2020) (11)
Sildenafil–Resorcinol Cocrystal: XRPD Structure and DFT Calculations (2020) (11)
Experimental and theoretical study of weak intermolecular interactions in crystalline tertiary squaramides (2016) (11)
Synthesis, Structures, and DFT Study of CuBr Based Coordination Polymers via in Situ Reduction of Copper(II) (2015) (11)
Selective and Reversible Fluoride Complexation from Water by a Cyclic Tri(phosphonio)methanide Dication. (2017) (11)
New Chlorido(dimethyl sulfoxide)iridium(III) Complexes with N6‐Substituted Adenines – Kinetic N(7) versus Thermodynamic N(9) Coordinated Adenine Isomers (2010) (11)
Adsorption and Quantification of Volatile Organic Compounds (VOCs) by using Hybrid Magnetic Nanoparticles. (2018) (10)
The effect of guest metal ions on the reduction potentials of uranium(VI) complexes: Experimental and theoretical investigations. (2019) (10)
Differentiating intramolecular spodium bonds from coordination bonds in two polynuclear zinc(ii) Schiff base complexes (2021) (10)
Supramolecular Assemblies in Pb(II) Complexes with Hydrazido-Based Ligands (2019) (10)
A combined experimental and computational study of supramolecular assemblies in two photoluminescent cadmium(II) complexes with halosalicylaldimine Schiff bases (2016) (10)
Interconvertible Hydrochlorothiazide–Caffeine Multicomponent Pharmaceutical Materials: A Solvent Issue (2020) (10)
Anion-π interactions involving [MX(n)](m-) anions: a comprehensive theoretical study. (2013) (10)
Synthesis, characterization and DFT study on two copper(II) complexes with a naphthalene-based Schiff base: Examples of stronger chelate–chelate interactions than those reported for classical π–π complexes (2019) (10)
Counterintuitive affinity of [2.2]paracyclophane to cations (2005) (10)
A combined experimental and theoretical study on two new dinuclear cadmium(II) Schiff base complexes with selenocyanate-κ-Se (2016) (10)
Seven and eight-coordinate Fe(III) complexes containing pre-organized ligand 1,10-phenanthroline-2,9-dicarboxylic acid: Solvent effects, supramolecular interactions and DFT calculations (2019) (10)
Spodium Bonds in Biological Systems: Expanding the Role of Zn in Protein Structure and Function (2021) (10)
Energetically significant anti-parallel π-stacking and unconventional anion-π interactions in phenanthroline based Ni(II) and Cu(II) coordination compounds: Antiproliferative evaluation and theoretical studies (2020) (10)
Polymorphism in secondary squaramides: on the importance of π-interactions involving the four membered ring (2018) (10)
On the importance of the inclusion of the basis set superposition error counterpoise correction during optimization of ion-π complexes (2008) (10)
Noble Gas Bonding Interactions Involving Xenon Oxides and Fluorides (2020) (10)
The Mouse in a Trap: Observation of a C(sp3)–F···F–C(sp3) Interaction in a Discrete CFC Pair by the Crystal Sponge Method (2017) (10)
Anion−π Interactions in Hollow Crystals of a Copper(II)-Cyamelurate Coordination Complex (2018) (10)
Structural basis for molecular recognition, theoretical studies and anti-bacterial properties of three bis-uracil derivatives (2014) (10)
Estimating the energy of noncovalent interactions in a dioxovanadium(V) Schiff base complex: Exploration of its phenoxazinone synthase like activity (2018) (10)
Diethylaminophenyl-based Schiff base Cu(ii) and V(iv) complexes: experimental and theoretical studies and cytotoxicity assays (2019) (10)
Magnetically separable nanocatalyst (IL@CuFe2O4-L-Tyr-TiO2/TiTCIL): Preparation, characterization and its applications in 1,2,3-triazole synthesis and in photodegradation of MB (2021) (10)
Supramolecular interactions through lone pair(lp)–π and hydrogen bonding in cobalt(III) and manganese(II) derivatives of N,N′-dimethylvioluric acid: A combined experimental and theoretical study (2015) (10)
Anion-pi Interactions: do they exist? (2002) (10)
Joining of trinuclear (CuL)2M (M = MnII and CdII) nodes by 1,3- and 1,4-benzenedicarboxylate linkers: positional isomeric effect on co-crystallization (2018) (10)
Biological promiscuity of a binuclear Cu(ii) complex of aminoguanidine Schiff base: DNA binding, anticancer activity and histidine sensing ability of the complex (2020) (10)
Self-assembly cavitand precisely recognizing hexafluorosilicate: a concerted action of two coordination and twelve CH···F bonds. (2013) (10)
The resonance model in amides: a combined crystallographic and ab initio investigation (2001) (10)
Tetrel Bonding Interactions Involving Carbon at Work: Recent Advances in Crystal Engineering and Catalysis (2020) (10)
Formation of an imidazoliumyl-substituted [(LC)4P4]4+ tetracation and transition metal mediated fragmentation and insertion reaction (LC = NHC) (2019) (10)
Hydrogen Bond versus Halogen Bond in HXOn (X = F, Cl, Br, and I) Complexes with Lewis Bases (2019) (10)
Thermodynamic characterization of the self-assembly process of a three component heterobimetallic bisporphyrin macrocycle. (2009) (10)
Synthesis, X‐ray characterization and density functional theory studies of N 6 ‐benzyl‐N 6 ‐methyladenine–M(II) complexes (M = Zn, Cd): The prominent role of π–π, C–H···π and anion–π interactions (2019) (10)
Nuclearity versus oxidation state in the catalytic efficiency of MnII/III azo Schiff base complexes: computational study on supramolecular interactions and phenoxazinone synthase-like activity (2017) (10)
Regium-π Bonds Are Involved in Protein-Gold Binding. (2020) (10)
Observation of an anion⋯anion interaction in a square planar copper(II) Schiff base complex: DFT study and CSD analysis (2019) (9)
Radical cation (C˙(+)-π) and radical anion (A˙(-)-π) interactions with aromatic rings: energetic, orbitalic and spin density considerations. (2011) (9)
Solid-state supramolecular architectures of a series of Hg(ii) halide coordination compounds based on hydroxyl-substituted Schiff base ligands (2019) (9)
Asymmetric [N-I-N]+ halonium complexes. (2020) (9)
On the nature of M–CO(lone pair)⋯π(arene) interactions in the solid state of fluorinated oxaphosphirane complexes (2015) (9)
The role of π–π stacking and hydrogen-bonding interactions in the assembly of a series of isostructural group IIB coordination compounds (2019) (9)
A late appearing polymorph of nutraceutical pterostilbene (2020) (9)
Experimental and theoretical studies on the coordination chemistry of the N1-hexyl substituted pyrimidines (uracil, 5-fluorouracil and cytosine). (2013) (9)
Carboxylate Coordination Assisted Aggregation for Quasi‐Tetrahedral and Partial‐Dicubane [Cu4] Coordination Clusters (2016) (9)
Coordination polymers of manganese(II), cobalt(II), nickel(II) and cadmium(II) decorated with rigid pyrazine-2,3-dicarboxylic acid linker: Synthesis, structural diversity, DFT study and magneto-luminescence properties (2020) (9)
Relevant π-hole tetrel bonding interactions in ethyl 2-triazolyl-2-oxoacetate derivatives: Hirshfeld surface analysis and DFT calculations (2020) (9)
Structure guided or structure guiding? Mixed carbon/hydrogen bonding in a bis-Schiff base of N-allyl isatin (2018) (9)
Solid-state inclusion of C60 and C70 in a co-polymer induced by metal–ligand coordination of a Zn–porphyrin cage with a bis-pyridyl perylene derivative (2017) (9)
Synthesis and investigation of solid and solution state structures of nickel(II) complexes with 1,3-dimethyl-5-(arylazo)-6-aminouracil (2016) (9)
Electronic Structure of N2P2 Four-Membered Rings and the Effect of Their Ligand Coordination to M(CO)5 (Cr, Mo, and W) (2015) (9)
Synthesis, structure, physicochemical characterization and theoretical evaluation of non-covalent interaction energy of a polymeric copper(II)-hydrazone complex (2019) (9)
Photosensitive Schottky barrier diode behavior of a semiconducting Co(iii)–Na complex with a compartmental Schiff base ligand (2019) (9)
A theoretical ab initio study of [n.n]paracyclophane complexes with cations (2006) (9)
Spodium bonding and other non-covalent interactions assisted supramolecular aggregation in a new mercury(II) complex of a nicotinohydrazide derivative (2021) (9)
A series of hydrogen bond mediated dinuclear nickel(II) complexes with reduced Schiff base ligands: An insight into the nature of their short intermolecular hydrogen bonds (2020) (9)
Estimation of non-covalent CH⋯π, π⋯π (chelate ring) and hydrogen bonding interactions in vanadium(V) Schiff base complexes: Methylene spacer regulated variation in self-assembly (2017) (9)
Intramolecular π–hole interactions with nitro aromatics (2019) (9)
An inorganic-organic hybrid supramolecular framework based on the γ-[Mo8O26]4- cluster and cobalt complex of aspartic acid: X-ray structure and DFT study. (2019) (9)
Existence of stronger C H···π(chelate ring) interaction compared to C H···π(arene) interactions in the supramolecular assembly of dinuclear iron(III) Schiff base complexes: A theoretical insight (2020) (9)
Crystal structures of N6-modified-amino acid related nucleobase analogs (II): hybrid adenine-β-alanine and adenine-GABA molecules (2019) (9)
Relevant and unprecedented C-H/σ supramolecular interactions involving σ-aromatic M2X2 cores. (2014) (9)
Spodium Bonds: Noncovalent Interactions Involving Group 12 Elements (2020) (9)
Se⋅⋅⋅O/S and S⋅⋅⋅O Chalcogen Bonds in Small Molecules and Proteins: A Combined CSD and PDB Study (2021) (8)
Introducing Supramolecular Interactions into Robust Bis(tetrabromocatecholate) Chelated Manganese(III) Systems and Biomimetic Catalytic Activity (2017) (8)
Synthesis, X-ray characterization and computational studies of Cu(II) complexes of N-pyrazolyl pyrimidine. (2012) (8)
Effect of temperature and ligand protonation on the electronic ground state in Cu(ii) polymers having unusual secondary interactions: a magnetic and catechol oxidase study. (2018) (8)
Modulation in π⋯π, cation⋯π and C–H⋯H–C interactions varying the counter anions in square planar nickel(II) Schiff base complexes: A combined experimental and theoretical study (2016) (8)
A rare doubly nitrato and phenoxido bridged trimetallic CuII complex: EPR, antiferromagnetic coupling and theoretical rationalization (2016) (8)
Anion-dependent structural diversity of cadmium(II) complexes: synthesis, crystal structures, luminescence properties, and unusual C-H/σ supramolecular interactions involving σ-aromatic M2X2 cores (2016) (8)
Cd(II) coordination polymer of fumaric acid and pyridyl-hydrazide Schiff base: Structure, photoconductivity and theoretical interpretation (2021) (8)
Nickel(II) based homo- vs heterometallic 1D coordination polymers derived from a novel 6-aminouracil building block: Structures, topologies, non-covalent interactions, magnetism, and antibacterial activity (2018) (8)
Halogenhalogen interactions in decahalo-closo-carboranes: CSD analysis and theoretical study. (2020) (8)
A tetrameric uudd type water cluster encapsulated in a dinuclear vanadium(V) Schiff base complex and its role in the formation of supramolecular assemblies: A joint experimental and theoretical study (2021) (8)
Two new hydrogen-bonded supramolecular dioxo-molybdenum(VI) complexes based on acetyl-hydrazone ligands: Synthesis, crystal structure and DFT studies (2021) (8)
Unveiling NO2π···CC π–hole interactions: A combined computational and crystallographic study (2015) (8)
Unraveling the dual character of sulfur atoms in a series of Hg(II) coordination polymers containing bis(4-pyridyl)disulfide (2017) (8)
Synthesis and supramolecular self-assembly of thioxothiazolidinone derivatives driven by H-bonding and diverse π–hole interactions: A combined experimental and theoretical analysis (2017) (8)
Synthesis of Multinuclear Zn(II) Complexes Involving 8‐Aminoquinoline‐ Based Schiff‐Base Ligand: Structural Diversity, DNA Binding Studies and Theoretical Calculations. (2018) (8)
Anion-π Interactions in Molecular Recognition (2011) (8)
Squaramido-based receptors: applicability of molecular interaction potential to molecular recognition of polyalkylammonium compounds (2000) (8)
A triple alkoxo bridged dinuclear cobalt(III) complex mimicking phosphatase and showing ability to degrade organic dye contaminants by photocatalysis (2019) (8)
Gallic Acid Dimer As a Double π–Hole Donor: Evidence from X-ray, Theoretical Calculations, and Generalization from the Cambridge Structural Database (2019) (8)
Tetranuclear MnII /ZnII and Novel Azido-Bridged Chair-Shaped Heptanuclear CdII Compounds: The Effect of Metal Ion and Coordination Mode of the Azide Group on the Structure of the Products (2018) (8)
Bioactive Heterometallic CuII–ZnII Complexes with Potential Biomedical Applications (2018) (7)
A comparative experimental and theoretical investigation of hydrogen-bond, halogen-bond and π-π interactions in the solid-state supramolecular assembly of 2- and 4-formylphenyl arylsulfonates. (2018) (7)
Copper(II) pseudohalide complexes with isomeric N2O donor Schiff base ligands: Synthesis, characterization and molecular dynamics simulations of interactions with DNA (2016) (7)
On the relationship between ring strain energies and ‘atoms-in-molecules’ properties in N2P2 rings (2014) (7)
Intermolecular interactions in antipyrine-like derivatives 2-halo-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)benzamides: X-ray structure, Hirshfeld surface analysis and DFT calculations (2020) (7)
Tri-nuclear copper-cadmium complexes of a N2O2-donor ligand with the variation of counter anions: Structural elucidation and theoretical study on inter-molecular interactions (2019) (7)
Crystal structures of N6-modified-aminoacid/peptide nucleobase analogs: hybrid adenine–glycine and adenine–glycylglycine molecules (2018) (7)
Theoretical ab initio study of lone pair and anion–π interactions in fluorinated tropolones (2012) (7)
Supramolecular network of a framework material supported by the anion-π linkage of Keggin-type heteropolyoxotungstates: experimental and theoretical insights. (2021) (7)
Synthesis, crystal structures, magnetic properties and DFT calculations of nitrate and oxalate complexes with 3,5 dimethyl-1-(2′-pyridyl)-pyrazole-Cu(II) (2015) (7)
Melamine-mediated self-assembly of a Cu(II)–methylmalonate complex assisted by π+–π+ and anti-electrostatic H-bonding interactions (2017) (7)
The first mixed-ligand coordination compound involving 8-aminoquinoline and pyridine-2,6-dicarboxylate: synthesis, X-ray crystal structure, and DFT studies (2015) (7)
Experimental and theoretical study of N1-hexylcytosine and N1-hexylcytosinium nitrate: the crucial role of hydrophobic and anion–π interactions (2013) (7)
Electron belt-to-σ-hole switch of noncovalently bound iodine(i) atoms in dithiocarbamate metal complexes (2021) (7)
Solvent dependent nuclearity of manganese complexes with a polydentate hydrazone-based ligand and thiocyanate anions (2017) (7)
Double group-transfer reactions: a theoretical (AM1) approach (1992) (7)
Theoretical ab initio study of substituted benzene trimer: Interplay between hydrogen bonding and π–π interactions (2011) (7)
Solvothermal self assembly of three lanthanide(III)-succinates: Crystal structure, topological analysis and DFT calculations on water channel (2021) (7)
Analysis of energies of halogen and hydrogen bonding interactions in the solid state structures of vanadyl Schiff base complexes (2019) (7)
Chloranilate bridged dinuclear copper(ii) complexes: syn–anti geometry tuned by the steric factor and supramolecular interactions (2019) (7)
Influence of ancillary ligands on preferential geometry and biomimetic catalytic activity in manganese(III)-catecholate systems: A combined experimental and theoretical study. (2017) (7)
Electrostatically enhanced F F interactions through hydrogen bonding, halogen bonding and metal coordination: an ab initio study† (2016) (7)
Towards Anion Recognition and Precipitation with Water-Soluble 1,2,4-Selenodiazolium Salts: Combined Structural and Theoretical Study (2022) (7)
Utility of Three-Coordinate Silver Complexes Toward the Formation of Iodonium Ions (2021) (7)
An unusual nitroso⋯nitroso interaction in the coordination polymer structures of Ni(II) and Co(II) complexes with the α,ω-bis(benzotriazoloxy)alkane system (2014) (7)
Methylene spacer regulated variation in supramolecular assembly of zinc(ii) dicyanamide complexes with reduced Schiff base ligands: synthesis, structure and DFT study (2020) (7)
Synthesis, X-ray characterization and computational Studies of N -imidazolyl and N -pyrazolyl pyrimidine derivatives (2012) (7)
Synthesis of Ni(II)-Mn(II) complexes using a new mononuclear Ni(II) complex of an unsymmetrical N2O3 donor ligand: structures, magnetic properties and catalytic oxidase activity. (2021) (7)
Molecular and crystalline architectures based on HgI2: from metallamacrocycles to coordination polymers (2017) (7)
Applicability of the 1H NMR chemical shifts computed by the ab initio/GIAO-HF methodology to the study of geometrical features of Zn-porphyrin dimers (2004) (7)
Self-assembly of [2]rotaxane exploiting reversible Pt(II)- pyridine coordinate bonds. (2004) (7)
Solvent-controlled construction of manganese(II) complexes with 4-acetylpyridine nicotinoylhydrazone ligand (2015) (7)
Synthesis, Substitution, and Oxidation of Imidazole‐2‐thione Based Tricyclic 1,4‐Dihydro‐1,4‐diphosphinines (2018) (6)
Novel Pb(II) Complexes: X-Ray Structures, Hirshfeld Surface Analysis and DFT Calculations (2020) (6)
π-Hole spodium bonding in tri-coordinated Hg(II) complexes. (2021) (6)
Synthesis, characterization, DNA binding ability, in vitro cytotoxicity, electrochemical properties and theoretical studies of copper(II) carboxylate complexes (2021) (6)
A topological analysis of charge density in complexes between derivatives of squaric acid and ammonium cation (2001) (6)
Copper(II) polyamine chelates as efficient receptors for acyclovir: syntheses, crystal structures and dft study (2018) (6)
Theoretical investigation on molecular structure of a new mononuclear copper(II) thiocyanato complex with tridentate Schiff base ligand (2017) (6)
Stabilization of two conformers via intra- or inter-molecular hydrogen bonds in a dinuclear vanadium(v) complex with a pendant Schiff base: theoretical insight (2019) (6)
Direct conversion of white phosphorus to versatile phosphorus transfer reagents via oxidative onioation (2022) (6)
Fluorescent Lipid Nanoparticles as Biomembrane Models for Exploring Emerging Contaminant Bioavailability Supported by Density Functional Theory Calculations. (2016) (6)
Diminishing accessibility of electrophilic nickel(ii) centres due to incorporation of a methylene spacer in the pendant side arm of a series of heterotrinuclear nickel(ii)/sodium complexes: a DFT study using a homodesmotic equation (2020) (6)
Two copper (II) complexes derived from anthranilic acid and 4-iodo-anthranilic acid Schiff bases: Structural elucidation, halogen bonding interactions and catalytic study using 3,5-DTBC (2020) (6)
A combined crystallographic and theoretical study of weak intermolecular interactions in crystalline squaric acid esters and amides (2017) (6)
The generation of C,O,O-trilithiated derivatives of dihydric phenols (1991) (6)
Diverse structural assemblies of U-shaped hydrazinyl-sulfonamides: experimental and theoretical analysis of non-covalent interactions stabilizing solid state conformations (2019) (6)
Analyses of supramolecular interactions present in a coordination polymer of Mn(II) with 2-picolinate and 4,4′-Azobis(pyridine) (2014) (6)
Supramolecular and theoretical perspectives of 2,2′:6′,2′′-terpyridine based Ni(ii) and Cu(ii) complexes: on the importance of C–H⋯Cl and π⋯π interactions (2020) (6)
Isolation of Azadiphosphiridines and Diphosphenimines by Cycloaddition of Azides and a Cationic Diphosphene. (2017) (6)
On the supramolecular properties of neutral, anionic and cationic cadmium complexes harvested from dithiolate–polyamine binary ligand systems (2020) (6)
Synthesis, Structural Topologies and Anticancer Evaluation of Phenanthroline-based 2,6-Pyridinedicarboxylato Cu(II) and Ni(II) Compounds (2021) (6)
An insight to the spin density distribution and non-covalent interactions in a carboxylate bridged class-I mixed valence cobalt(II),cobalt(III) complex of quadruplet nature (2021) (6)
9-Ethyladenine: Mechanochemical Synthesis, Characterization, and DFT Calculations of Novel Cocrystals and Salts (2020) (6)
Weak Interactions in Cocrystals of Isoniazid with Glycolic and Mandelic Acids (2021) (6)
Controlled scrambling reactions to polyphosphanes via bond metathesis reactions (2019) (6)
Influence of 2-Amino-4-methylpyridine and 2-Aminopyrimidine Ligands on the Malonic Acid-Cu(II) System: Insights through Supramolecular Interactions and Photoresponse Properties (2019) (6)
Azine Steric Hindrances Switch Halogen Bonding to N-Arylation upon Interplay with σ-Hole Donating Haloarenenitriles. (2021) (6)
Biologically relevant and energetically significant cooperative ternary (π–π)2/(π–π)1/(π–π)2 assemblies and fascinating discrete (H2O)21 clusters in isostructural 2,5-pyridine dicarboxylato Co(ii) and Zn(ii) phenanthroline compounds: antiproliferative evaluation and theoretical studies (2021) (6)
New metal chelate constructed from Ni(NCS)2 and 1,2-diphenyl-1,2-bis((phenyl(pyridin-2-yl)methylene)hydrazono)ethane (2020) (6)
closo-Carboranes as dual CHπ and BHπ donors: theoretical study and biological significance. (2019) (6)
A theoretical insight on the anion⋯anion interactions observed in the solid state structure of a hetero-trinuclear complex (2021) (6)
Synthesis, X-ray characterization, Hirshfeld surface analysis and DFT calculations on tetrazolyl-phenol derivatives: H-bonds vs C–H…π/π…π interactions (2020) (6)
A theoretical insight into non-covalent supramolecular interactions in the solid state structures of two octahedral iron(iii) complexes (2020) (6)
Both end-on and end-to-end azide bridged tetranuclear ferromagnetic nickel(II) Schiff base complexes (2017) (6)
Self-assembly of amphiphilic aryl-squaramides in water driven by dipolar π-π interactions. (2020) (6)
X-ray characterization, Hirshfeld surface analysis, DFT calculations, in vitro and in silico lipoxygenase inhibition (LOX) studies of dichlorophenyl substituted 3-hydroxy-chromenones (2021) (6)
Short X···N Halogen Bonds With Hexamethylenetetraamine as the Acceptor (2021) (6)
Synthetic Modulation of a Chemosensor Affords Target Metal Ion Switch from Zn2+ to Al3+ (2017) (6)
A new oxo centered basic p-chlorobenzoate bridging heterotrinuclear complex, [Cr2MnO(C7H4O2Cl)6(Py)3]C7H5O2Cl: Synthesis, X-ray crystal structure and theoretical DFT study (2014) (5)
CHAPTER 9:Quantitative Analysis of Weak Non-covalent σ-Hole and π-Hole Interactions (2018) (5)
Anion-π Interactions in Supramolecular Chemistry and Catalysis (2015) (5)
Metal–organic architectures driven by a multifunctional 6-aminouracil spacer: structures, noncovalent interactions, and conductivity (2020) (5)
Crystal structures and DFT calculations of new chlorido-dimethylsulfoxide-M(III) (M = Ir, Ru, Rh) complexes with the N-pyrazolyl pyrimidine donor ligand: kinetic vs. thermodynamic isomers. (2014) (5)
Through-Space “α-Effect” between the Bridging Oxygen Atoms in Diepoxybenzo[de]isothiochromene Derivatives (2019) (5)
σ- and π-Hole Interactions (2020) (5)
The roles of H-bonding, π-stacking, and antiparallel CO⋯CO interactions in the formation of a new Gd(III) coordination polymer based on pyridine-2,6-dicarboxylic acid (2017) (5)
Unconventional π-hole and Semi-coordination regium bonding interactions directed supramolecular assemblies in pyridinedicarboxylato bridged polymeric Cu(II) Compounds: Antiproliferative evaluation and theoretical studies (2021) (5)
Synthesis, structure, solution and DFT studies of a pyrazine-bridged binuclear Cu(II) complex: On the importance of noncovalent interactions in the formation of crystalline network (2015) (5)
Halogen interactions in dinuclear copper(II) 2,4-dibromophenoxyacetate – crystal structure and quantum chemical calculations (2020) (5)
Unravelling the electronic nature of C-FO-C non-covalent interaction in proteins and small molecules in the solid state. (2020) (5)
Influence of the aromatic surface on the capacity of adsorption of VOCs by magnetite supported organic–inorganic hybrids (2019) (5)
Quadrupole moment versus Molecular Electrostatic Potential: Strange behavior of ethynyl-substituted benzenes (2013) (5)
Noncovalent Interactions Involving Group 6 in Biological Systems: The Case of Molybdopterin and Tungstopterin Cofactors (2022) (5)
Syntheses, crystal structures and supramolecular assemblies of two Cu(II) complexes based on a new heterocyclic ligand: Insights through C─H•••Cl and π•••π interactions (2022) (5)
A new solvated complex of the uranyl ion (UO22+) with 8-hydroxyquinoline (2015) (5)
A supramolecular 3D structure constructed from a new metal chelate self-assembled from Sn(NCS)2 and phenyl(pyridin-2-yl)methylenepicolinohydrazide (2021) (5)
Predicting experimental complexation-induced changes in NMR chemical shift for complexes between metalloporphyrins and ligands using the Ab initio/GIAO-HF methodology (2002) (5)
Charge Assisted S/Se Chalcogen Bonds in SAM Riboswitches: A Combined PDB and ab Initio Study (2021) (5)
Theoretical study of spodium bonding in the active site of three Zn-proteins and several model systems. (2021) (5)
Polymorphism in the 1/1 Pterostilbene/Picolinic Acid Cocrystal (2021) (5)
A family of [Cu2], [Cu4] and [Cu5] aggregates: alteration of reaction conditions, ancillary bridges and capping anions (2018) (5)
Topochemical [2 + 2] Cycloaddition in a Two-Dimensional Metal-Organic Framework via SCSC Transformation Impacts Halogen···Halogen Interactions. (2022) (5)
Role of Imidazole Co–Ligand in the Supramolecular Network of a Co(II) Complex with Sulfadiazine: Crystal Structure, Hirshfeld Surface Analysis and Energetic Calculations (2020) (5)
Naphthalenediimides with Cyclic Oligochalcogenides in Their Core. (2020) (5)
An experimental and computational investigations of supramolecular anion–π/π–π/π–anion assemblies in mononuclear Zn(II) complexes with a versatile tetradentate N-donor Schiff base ligand (2015) (5)
Coordination Behavior of Chelidamic Acid With VV, NiII, FeIII, and CaII: Syntheses, X‐ray Characterization and DFT Studies (2016) (5)
Synthesis, structures, and investigation of noncovalent interactions of 1,3-dimethyl-5-(4ʹ/3ʹ-pyridylazo)-6-aminouracil and their Ni(II) complexes (2018) (5)
Recent Developments in the Crystal Engineering of Diverse Coordination Modes (0-12) for Keggin-Type Polyoxometalates in Hybrid Inorganic-Organic Architectures (2014) (5)
Molecular and supramolecular recognition patterns in ternary copper(II) or zinc(II) complexes with selected rigid-planar chelators and a synthetic adenine-nucleoside. (2019) (5)
Synthesis and X‐ray Characterization of 4,5‐Dihydropyrazolyl‐Thiazoles Bearing a Coumarin Moiety: On the Importance of Antiparallel π‐Stacking (2022) (5)
Spectral, electrochemical and DFT studies of a trimetallic CuII Derivative: Antimycobacterial and cytotoxic activity (2019) (5)
Binuclear and tetranuclear Zn(ii) complexes with thiosemicarbazones: synthesis, X-ray crystal structures, ATP-sensing, DNA-binding, phosphatase activity and theoretical calculations (2020) (4)
Synthesis, characterization and self assembly of dinuclear zinc Schiff base complexes: A combined experimental and theoretical study (2022) (4)
Investigation of Solid State Architectures in Tetrazolyl Tryptophol stabilized by crucial Aromatic Interactions and Hydrogen Bonding: Experimental and Theoretical Analysis (2022) (4)
A Ni(II) derivative incorporating tetradentate Schiff base precursor: Structure, spectral, electrochemical and DFT interpretation (2018) (4)
Anion Recognition by Neutral Chalcogen Bonding Receptors: Experimental and Theoretical Investigation. (2020) (4)
A facile biomimetic catalytic activity through hydrogen atom abstraction by the secondary coordination sphere in manganese(III) complexes. (2020) (4)
New 1,8-naphthyridine-based probes for the selective fluorescence signalling of toxic cadmium: synthesis, photophysical studies and molecular modelling (2010) (4)
Metal Coordination Enhances Chalcogen Bonds: CSD Survey and Theoretical Calculations (2022) (4)
Zinc(II) complexes with uncommon aminal and hemiaminal ether derivatives: synthesis, structure, phosphatase activity and theoretical rationalization of ligand and complex formation (2018) (4)
A new coordination polymer constructed from Pb(NO3)2 and a benzylideneisonicotinohydrazide derivative: Coordination-induced generation of a π-hole towards a tetrel-bonding stabilized structure (2021) (4)
Matere Bonds vs. Multivalent Halogen and Chalcogen Bonds: Three Case Studies (2022) (4)
Anion–Cation Recognition Pattern, Thermal Stability and DFT-Calculations in the Crystal Structure of H2dap[Cd(HEDTA)(H2O)] Salt (H2dap = H2(N3,N7)-2,6-Diaminopurinium Cation) (2020) (4)
H-Bonds, π-Stacking and (Water)O-H/π Interactions in (µ4-EDTA)Bis(Imidazole) Dicopper(II) Dihydrate (2021) (4)
Combined Computational/Experimental Investigation of new cocrystals of the drug bosentan (2022) (4)
Intramolecular sp2-sp3 Disequalization of Chemically Identical Sulfonamide Nitrogen Atoms: Single Crystal X-Ray Diffraction Characterization, Hirshfeld Surface Analysis and DFT Calculations of N-Substituted Hexahydro-1,3,5-Triazines (2020) (4)
A combined experimental and theoretical study on an ionic cobalt(III/II) complex with a Schiff base ligand (2020) (4)
Solvothermal synthesis and crystal structures of two Holmium(III)-5-Hydroxyisophthalate entangled coordination polymers and theoretical studies on the importance of π•••π stacking interactions (2022) (4)
Hydrogen bonding versus π-interactions: their key competition in sildenafil solvates (2018) (4)
Unconventional enclathration of guest adipic acid and energetically significant antiparallel π-stacked ternary assemblies involving unusual regium-π(chelate) contacts in phenanthroline-based Ni(II) and Cu(II) compounds—Antiproliferative evaluation and theoretical studies (2021) (4)
Effects of N-oxidation on the molecular and crystal structures and properties of isocinchomeronic acid, its metal complexes and their supramolecular architectures: experimental, CSD survey, solution and theoretical approaches (2019) (4)
Anion-Responsive Fluorescent Supramolecular Gels (2022) (4)
A trigonal prismatic anionic iron(III) complex of a radical o-iminobenzosemiquinonate derivative: structural and spectral analyses (2017) (4)
On the Role of Water as a Catalyst in Prebiotic Chemistry. (2020) (4)
Synthesis, X-ray characterization and theoretical study of 3a,6:7,9a-diepoxybenzo[de]isoquinoline derivatives: on the importance of F⋯O interactions (2020) (4)
Complexes of BiCl3 with hydrazone derived ligands: a Möbius-like discrete metal chelate versus a salt-like porous polymeric structure (2020) (4)
Iridium(III) coordination of N(6) modified adenine derivatives with aminoacid chains. (2020) (4)
Supramolecular coordination polymers of La(III), Ce(III), Sm(III), Gd(III) and Eu(III) decorated with rigid 5-hydroxy-1,3-benzenedicarboxylate and flexible hexane-1,6-dicarboxylate linkers: Syntheses, structures, DFT study, luminescence and magnetic properties (2017) (4)
Noble metals in polyoxometalates (2021) (4)
Supramolecular architectures of Mn(NCS)2 complexes with N'-(1-(pyridin-4-yl)ethylidene)picolinohydrazide and N'-(phenyl(pyridin-4-yl)methylene)isonicotinohydrazide (2020) (4)
Donor-acceptor interactions in tri(phosphonio)methanide dications [(Ph3P)2CP(X)Ph2]2+ (X = H, Me, CN, NCS, OH, Cl, OTf, F). (2017) (4)
Affinity of ferrocene and (1,1')(3,3')[3,3]ferrocenophane to cations (2006) (4)
Spodium bonds and metal–halogen∙∙∙halogen–metal interactions in propagation of monomeric units to dimeric or polymeric architectures (2021) (4)
Nucleophilic iodonium interactions (NIIs) in 2-coordinate iodine(I) and silver(I) complexes. (2021) (4)
Straightforward Three-Component Synthesis of N′,N′′-Disubstituted N-Alkyl-1,3,5-Triazinanes (2020) (4)
Correction: A crystalline sponge based on dispersive forces suitable for X-ray structure determination of included molecular guests (2016) (4)
Selective Metal-Ligand Bond-Breaking Driven by Weak Intermolecular Interactions: From Metamagnetic Mn(III)-Monomer to Hexacyanoferrate(II)-Bridged Metamagnetic Mn2Fe Trimer. (2020) (3)
A theoretical insight into the formation of chalcogen bonding (ChB) interactions involving coordinated DMSO molecules as σ-hole donors and benzoate groups as σ-hole acceptors in a dinuclear copper(ii) complex (2021) (3)
Biologically relevant unusual cooperative assemblies and fascinating infinite crown-like supramolecular nitrate–water hosts involving guest complex cations in bipyridine and phenanthroline-based Cu(ii) coordination compounds: antiproliferative evaluation and theoretical studies (2021) (3)
Pseudohalides regulated diverse helicity in copper(II) coordination polymers derived from a bis(aminoethoxy) ligand (2017) (3)
Anion-pi interactions in cyanuric acids: a combined crystallographic and computational study. (2005) (3)
Insight into non-covalent interactions in two triamine-based mononuclear iron(iii) Schiff base complexes with special emphasis on the formation of Br⋯π halogen bonding (2021) (3)
Synthesis and characterization of a manganese(III) schiff base complex and exploration of Br···Br interaction in the solid state structure of the complex (2019) (3)
Charge Assisted Hydrogen Bonded Assemblies and Unconventional O∙∙∙O Dichalcogen Bonding Interactions in Pyrazole-Based Isostructural Ni(II) and Mn(II) Compounds involving Anthraquinone Disulfonate: Antiproliferative Evaluation and Theoretical Studies (2021) (3)
Magneto-structural and theoretical study of the weak interactions in a Mn(II) complex with a very unusual N,O-chelating coordination mode of 2-aminoterephthalate (2017) (3)
Synchronized On/Off Switching of Four Binding Sites for Water in a Molecular Solomon Link (2019) (3)
Semiconducting properties of pyridyl appended linear dicarboxylate based coordination polymers: theoretical prediction via DFT study. (2020) (3)
Hydrogen bond mediated intermolecular magnetic coupling in mononuclear high spin iron(iii) Schiff base complexes: synthesis, structure and magnetic study with theoretical insight (2021) (3)
Inside Cover: The Bright Future of Unconventional σ/π‐Hole Interactions (ChemPhysChem 12/2015) (2015) (3)
Interplay between cation-pi, anion-pi and pi-pi interactions. (2006) (3)
Crystal structures of N6-modified-amino acid nucleobase analogs(iii): adenine–valeric acid, adenine–hexanoic acid and adenine–gabapentine (2020) (3)
Molecular Recognition of Carbohydrates: Interaction of Diols with Acetate Ion (1996) (3)
Copper‐Assisted Hemiacetal Synthesis: A CuII Chain Obtained by a One‐Step in situ Reaction of Picolinaldehyde (2014) (3)
Ligand Steric Hindrances Switch Bridging (μ2-I)···O,O to Two-Center I···O Halogen-Bonding Mode in the Assembly of Diketonate Copper(II) Species (2021) (3)
Nickel(II) complexes based on dithiolate-polyamine binary ligand systems: crystal structures, hirshfeld surface analysis, theoretical study, and catalytic activity study on photocatalytic hydrogen generation. (2021) (3)
Novel Polymorphic Cocrystals of the Non-Steroidal Anti-Inflammatory Drug Niflumic Acid: Expanding the Pharmaceutical Landscape (2021) (3)
EPR, DFT and electrochemical interpretation of a Cu(II) derivative incorporating a Schiff base precursor (2019) (3)
A combined theoretical and CSD perspective on σ-hole interactions with tetrels, pnictogens, chalcogens, halogens, and noble gases (2021) (3)
Mononuclear and dinuclear trimethylplatinum(IV) iodide complexes of 3-substituted pyridines (2017) (3)
Synthesis, reactivity, X-ray characterization and docking studies of N7/N9-(2-pyrimidyl)-adenine derivatives. (2020) (3)
Metalloid Chalcogen–pnictogen σ-hole bonding competition in stibanyl telluranes (2021) (3)
Zn(II) and Co(II) derivatives anchored with scorpionate precursor: Antiproliferative evaluation in human cancer cell lines. (2019) (3)
Radicalradical chalcogen bonds: CSD analysis and DFT calculations. (2020) (3)
Anion–π Catalysis Enabled by the Mechanical Bond (2021) (3)
The role of the ethynyl substituent on the π-π stacking affinity of benzene: a theoretical study. (2011) (3)
Unraveling the impact of hydrogen bonding and C‒H…π(CN) interactions in crystal engineering of cyclic aminobenzonitriles: A combined X-ray crystallographic and computational investigation (2022) (3)
Phenanthroline-based Ni(II) coordination compounds involving unconventional discrete fumarate-water-nitrate clusters and energetically significant cooperative ternary π-stacked assemblies: Antiproliferative evaluation and theoretical studies (2022) (3)
An insight into the role of supramolecular interactions to stabilize the solid state structure of an octahedral nickel(II) diamine complex (2021) (3)
Coordination complexes of zinc and manganese based on pyridine-2,5-dicarboxylic acid N-oxide: DFT studies and antiproliferative activities consideration (2021) (3)
Exploiting 1,4-naphthoquinone and 3-iodo-1,4-naphthoquinone motifs as anion binding sites by hydrogen or halogen-bonding interactions. (2019) (3)
Exploring 3D non-interpenetrated metal–organic framework with malonate-bridged Co(II) coordination polymer: structural elucidation and theoretical study (2017) (2)
Exploration of noncovalent interactions in the solid state structures of carboxylate bridged trinuclear mixed valence cobalt complexes using computational tools based on the topological analysis of the electron density (2022) (2)
Corrigendum: The Bright Future of Unconventional σ/π-Hole Interactions. (2015) (2)
Selenium chalcogen bonds are involved in protein-carbohydrate recognition: a combined PDB and theoretical study. (2021) (2)
Benzoato bridged dinuclear Mn(II) and Cu(II) compounds involving guest chlorobenzoates and dimeric paddle wheel supramolecular assemblies: Antiproliferative evaluation and theoretical studies (2021) (2)
Ultrashort Hδ+Hδ- intermolecular distance in a supramolecular system in the solid state. (2021) (2)
On the importance of RH3C⋯N tetrel bonding interactions in the solid state of a dinuclear zinc complex with a tetradentate Schiff base ligand (2021) (2)
Understanding the planar conformations in diarylsubstituted heteroarenes: structural and theoretical insights (2021) (2)
Using Room Temperature Phosphorescence of Gold(I) Complexes for PAHs Sensing (2021) (2)
Unprecedented [d9]Cu[d10]Au coinage bonding interactions in {Cu(NH3)4[Au(CN)2]}+[Au(CN)2]- salt. (2021) (2)
A convenient access to fluorophosphonium triflate salts by electrophilic fluorination and anion exchange (2021) (2)
Theoretical study on the degree of delocalization of unpaired spin in two mixed valence copper(II/I) complexes with isomeric chelating diamines and iodide (2016) (2)
Salt-bridge-p (sb-p) interactions at work: associative interactions of sb-p, p-p and anion-p in Cu(II)- (2013) (2)
Synthesis, structure and application of a simple cadmium(II)-terpyridine complex as sensor material for selective detection of pyrophosphate anion (2022) (2)
Uracil Derivatives for Halogen-Bonded Cocrystals (2021) (2)
Robust Supramolecular Dimers Derived from Benzylic-Substituted 1,2,4-Selenodiazolium Salts Featuring Selenium⋯π Chalcogen Bonding (2022) (2)
Cu(II)–N6-Alkyladenine Complexes: Synthesis, X-ray Characterization and Magnetic Properties (2018) (2)
Ni-Catalysed Intramolecular [4+4]-cycloadditions of bis-dienes towards eight-membered fused bicyclic systems: a combined experimental and computational study (2018) (2)
Phenoxido mediated antiferromagnetic and azide mediated ferromagnetic coupling in two dinuclear ferromagnetic nickel(ii) complexes with isomeric Schiff bases: a theoretical insight on the pathway of magnetic interaction (2021) (2)
Catecholase-Like Activity and Theoretical Study in Solid State of a New Ru(III)-Schiff Base Complex. (2021) (2)
Combined experimental and computational studies on preferential CO2 adsorption over a zinc-based porous framework solid (2020) (2)
A new benzimidazolium incorporated chemodosimeter affording dual chromogenic and fluorescence switch-on signaling for the selective targeting of cyanide (2013) (2)
Biological halogen bonds in protein-ligand complexes: a combined QTAIM and NCIPlot study in four representative cases. (2021) (2)
Exploration of supramolecular and theoretical aspects of two new Cu(II) complexes: On the importance of lone pair•••π(chelate ring) and π•••π(chelate ring) interactions (2022) (2)
Field-induced single-molecule magnet behaviour in a series of dinuclear cobalt(III,II) complexes (2022) (2)
Experimental and computational investigations of the photosensitive Schottky barrier diode property of an azobenzene based small organic molecule (2018) (2)
Exploitation of the electron deficient outer O4 compartment of a compartmental Schiff base to act as H-bond acceptors in forming a self-assembled dimer of a manganese(III) complex: A joint experimental and theoretical venture (2020) (2)
Multicomponent Solids of DL-2-Hydroxy-2-phenylacetic Acid and Pyridinecarboxamides (2022) (2)
Recurrent π(arene)⋯π(chelate ring) motifs in four trinuclear CuII2MII (M = Cd/Zn) complexes derived from an unsymmetrical N2O2 donor ligand: structural and theoretical investigations (2020) (2)
Halogen···Halogen and π–Hole Interactions in Supramolecular Aggregates and Electrical Conductivity Properties of Cu(II)-Based 1D Coordination Polymers (2022) (2)
Structural Topologies involving Energetically Significant antiparallel π-stacking and Unconventional N(nitrile)∙∙∙π(fumarate) Contacts in Dinuclear Zn(II) and Polymeric Mn(II) Compounds: Antiproliferative Evaluation and Theoretical Studies (2022) (2)
Anion-pi interactions in bisadenine derivatives: a combined crystallographic and theoretical study. (2007) (2)
Synthesis, X-ray Characterization and Density Functional Theory (DFT) Studies of Two Polymorphs of the α,α,α,α, Isomer of Tetra-p-Iodophenyl Tetramethyl Calix[4]pyrrole: On the Importance of Halogen Bonds (2020) (2)
Insight into the formation of H-bonds propagating the monomeric zinc complexes of a tridentate reduced Schiff base to form an infinite chain (2021) (2)
Intramolecular noncovalent force in cyclic amidines: nonbonded interaction between carbon atoms and heteroatoms (2003) (2)
Pnictogen‐Bonding Catalysts, Compared to Tetrel‐Bonding Catalysts: More Than Just Weak Lewis Acids (2022) (2)
Change in molecular shapes of the trinuclear CuII2ZnII complexes on Schiff base reduction: structural and theoretical investigations (2021) (2)
Host-guest complexes vs. supramolecular polymers in chalcogen bonding receptors: an experimental and theoretical study. (2022) (2)
Importance of Anion−π Interactions in RNA GAAA and GGAG Tetraloops: A Combined MD and QM Study (2021) (2)
Electronic structure of N₂P₂ four-membered rings. (2014) (2)
Chameleonic Metal-bound Isocyanides: π-Donating CuI-center Imparts a Nucleophilicity to the Isocyanide Carbon toward Halogen Bonding (2022) (2)
Synthesis, spectroscopic findings and crystal engineering of Pb(ii)–Salen coordination polymers, and supramolecular architectures engineered by σ-hole/spodium/tetrel bonds: a combined experimental and theoretical investigation (2022) (2)
Halide Ion Mediated Aldehyde‐Amine Condensation Leading to Schiff–base and Cyclized Non‐Schiff–base Ligand Complexes of CdII: A Combined Experimental and Theoretical Investigation (2016) (2)
In-vitro prediction of the membranotropic action of emerging organic contaminants using a liposome-based multidisciplinary approach. (2020) (2)
Energetic features of antiparallel stacking and hydrogen bonding interactions in two coordination complexes bearing 1,10-phenanthroline-2,9-dicarboxylic acid (2021) (2)
Enhancing chalcogen bonding by metal coordination. (2022) (2)
Surface Modification of Pseudoboehmite-Coated Aluminum Plates with Squaramic Acid Amphiphiles (2019) (2)
Crystallographic and Theoretical Study of Osme Bonds in Nitrido-Osmium(VI) Complexes (2022) (2)
Kinetics and mechanism of the oxidation of hydroxylamine by a {Mn3O4}4+ core in aqueous acidic media. (2011) (2)
Exploring dithiolate-amine binary ligand systems for the supramolecular assemblies of Ni(II) coordination compounds: Crystal structures, theoretical studies, cytotoxicity studies, and molecular docking studies (2022) (2)
Osme bond: anisotropic distribution of electron density in action (2021) (2)
Selective functionalisation of aromatic alcohols with supramolecularly regulated gold(i) catalysts (2020) (2)
From P‐Functional Thiazol‐2‐thione Derivatives to Phosphaalkenes (2019) (2)
DFT analysis of supra-molecular assemblies of substituted 4H-pyran derivatives (2020) (2)
A first exploration of isostructurality in transition metal nitroprussides: X-ray analysis, magnetic properties and DFT calculations (2020) (2)
Solvent driven structural topologies involving unconventional O H(methanol)⋯π contact and anti-cooperative HB⋯anion-π⋯HB assemblies with unusual enclathration of dual guest (H2O)4 cores in Mn(II) and Ni(II) coordination compounds: Antiproliferative evaluation and theoretical studies (2021) (2)
Antiparallel π∙∙∙π and C−H∙∙∙H−C Contacts in a Novel Zn(II) Coordination Solid involving π-hole Tetrel Bonding Interactions: A Combined Experimental and Theoretical Study, Hirshfeld Surface Analysis, Molecular Docking and Potential Drug Property. (2022) (2)
Synthesis and crystal structure of the simultaneous binding of Ni(ii) cation and chloride by the protonated 2,4,6 tris-(2-pyridyl)-1,3,5 triazine ligand: theoretical investigations of anion⋯π, π⋯π and hydrogen bonding interactions (2021) (2)
Supramolecular Assemblies involving Energetically Significant Unconventional π(CN)-π and Anion-π(nitrile) Contacts in Zn(II) Coordination Compounds: Antiproliferative Evaluation and Theoretical Studies (2022) (1)
Importance of Cu and Ag regium-π bonds in supramolecular chemistry and biology: a combined crystallographic and ab initio study. (2022) (1)
Solvent-driven Structural Topologies in Phenanthroline-based Co-crystals of Zn(II) involving Fascinating Infinite Chair-like {[(bzH)4Cl2]2-}n Assemblies and Unconventional Layered Infinite {bz-H2O-Cl}n Anion-Water Clusters: Antiproliferative Evaluation and Theoretical Studies (2022) (1)
Iodonium complexes of the tertiary amines quinuclidine and 1-ethylpiperidine. (2021) (1)
Supramolecular assemblies involving biologically relevant antiparallel π-stacking and unconventional solvent driven structural topology in maleato and fumarato bridged Zn(ii) coordination polymers: antiproliferative evaluation and theoretical studies (2021) (1)
On the Importance of Nonbonding Donor-Acceptor Interactions Involving PO2. Radicals: An ab Initio Study. (2017) (1)
Isocyanide and Cyanide Entities Form Isostructural Halogen Bond-Based Supramolecular Networks Featuring Five-Center Tetrafurcated Halogen···C/N Bonding (2022) (1)
Unexpected Binding Affinity of [ 2 . 2 ] Paracyclophane to Cations (2004) (1)
Stacking Interactions: A Supramolecular Approach to Upgrade Weak Halogen Bond Donors (2022) (1)
Biomolecules: On the Importance of Cooperativity (2015) (1)
Correction: Diminishing accessibility of electrophilic nickel(ii) centres due to incorporation of a methylene spacer in the pendant side arm of a series of heterotrinuclear nickel(ii)/sodium complexes: a DFT study using a homodesmotic equation (2020) (1)
Synthesis, structural and DFT interpretation of a Schiff base assisted Mn(III) derivative (2020) (1)
Internal rotation in squaramide and related compounds. A theoretical ab initio study (2002) (1)
MP2 study of cation-(pi)n-pi interactions (n = 1-4). (2006) (1)
Anion-π stacks of Lindqvist superoctahedra [Mo6O19]2− supported by caffeinium and theophyllinium cations (2022) (1)
A combined experimental and computational study of a supramolecular assembly based on cationic zinc(II)-ethanesulfonate (2020) (1)
Expanding the toolbox of coinage bond: Adducts involving new gold(III) derivatives and bioactive molecules (2022) (1)
Synthesis, Structural Characterization, DNA Interaction, Dye Adsorption Properties and Theoretical Studies of Copper (II) Carboxylates (2022) (1)
An insight into the supramolecular interactions in two linear polyvanadates (2021) (1)
The tetrel bonding role in supramolecular aggregation of lead(II) acetate and a thiosemicarbazide derivative. (2022) (1)
Periodate anions as a halogen bond donor: formation of anion⋯anion dimers and other adducts. (2022) (1)
Highly Polar Stacking Interactions Wrap Inorganics in Organics: Lone-pair–-Hole Interactions between the PdO4 Core and Electron-deficient Arenes (2021) (1)
Supramolecular Assemblies in Pyridine- and Pyrazole-Based Coordination Compounds of Co(II) and Ni(II): Characterization, Hirshfeld Analysis and Theoretical Studies (2023) (1)
A New phenoxido/trifluoroacetato bridged heterometallic NiII2CuII derivative: Structure, EPR interpretation and DFT computation (2019) (1)
Selenoxides as Excellent Chalcogen Bond Donors: Effect of Metal Coordination (2022) (1)
On the energetic stability of halogen bonds involving metals: implications in crystal engineering (2022) (1)
Ligand structure-driven self-assembly of Zn(NCS)2 with a carbohydrazone ligand: A possible intermediate towards a [2 × 2] metallic grid (2021) (1)
Inorganic–Organic {dz2-MIIS4}···π-Hole Stacking in Reverse Sandwich Structures. The Case of Cocrystals of Group 10 Metal Dithiocarbamates with Electron-deficient Arenes (2022) (1)
Supramolecular, spectroscopic and computational analysis of weak interactions in some thiosemicarbazones derived from 5-acetylbarbituric acid (2021) (1)
Lead(II) supramolecular structures formed through a cooperative influence of the hydrazinecarbothioamide derived and ancillary ligands (2021) (1)
Se⋯π Chalcogen Bonding in 1, 2, 4-Selenodiazolium Tetraphenylborate Complexes (2023) (1)
CHAPTER 5. Anion–π Catalysis (2019) (1)
Mechanism of Lithiation of Hydric Aromatics: Direct NMR Evidence for Short H-Li Contacts in Mixed Aggregates. (1996) (1)
Crystal Engineering of Pb(II)-Salen Coordination Polymer Enforced for The Selective Fluorescence NACs Sensing Activity in a Dispersed Aqueous Medium: A Combined Experimental and Theoretical DFT Monologue (2022) (1)
Dual role of silver in a fluorogenic N-squaraine probe based on Ag(I)-π interactions. (2021) (1)
Substituent effects in π-hole regium bonding interactions between Au(p-X-Py)2 complexes and Lewis bases: an ab initio study. (2022) (1)
On the nature of recurrent Au⋯π motifs in tris(2,2'-bipyridine)M(II) (M = Fe, Co and Ni) dicyanoaurate(I) salts: X-ray analysis and theoretical rationalization. (2021) (1)
Coordination versus spodium bonds in dinuclear Zn(ii) and Cd(ii) complexes with a dithiophosphate ligand (2021) (1)
An insight into triel bonds in O,O'-diarylphosphorodithioates of thallium(I): Experimental and theoretical investigations (2021) (1)
Matere Bonds in Technetium Compounds: CSD Survey and Theoretical Considerations (2023) (1)
Benzothienoiodolium Cations Doubly Bonded to Anions via Halogen–Chalcogen and Halogen–Hydrogen Supramolecular Synthons (2023) (1)
1-Ethyluracil, a New Scaffold for Preparing Multicomponent Forms: Synthesis, Characterization, and Computational Studies (2021) (1)
A Combined Experimental and Theoretical Study of Anion–π Interactions in Bis(pyrimidine) Salts (Eur. J. Org. Chem. 35/2007) (2007) (1)
Putting Anion—π Interactions into Perspective (2012) (1)
Dual-Ligand Strategy Employing Rigid 2,5-Thiophenedicarboxylate and 1,10-Phenanthroline as Coligands for Solvothermal Synthesis of Eight Lanthanide(III) Coordination Polymers: Structural Diversity, DFT Study, and Exploration of the Luminescent Tb(III) Coordination Polymer as an Efficient Chemical Se (2022) (1)
Raise the anchor! Synthesis, X-ray and NMR characterization of 1,3,5-triazinanes with an axial tert-butyl group. (2020) (1)
An insight to the role of perchlorate counter ions and different non-covalent interactions in the solid state structures of mono-anionic malonic acid bridged trinuclear mixed valence cationic complexes of cobalt with tetradentate N2O2 donor ligands (2022) (1)
Terephthalato and Succinato bridged Mn(II) and Zn(II) Coordination Polymers involving Structure-guiding H-bonded Tetrameric Assemblies: Antiproliferative Evaluation and Theoretical Studies (2022) (1)
On metal coordination of neutral open-shell P-ligands focusing on phosphanoxyls, their electron residence and reactivity. (2022) (1)
Synthesis and fluorescence of N-squaraine dianions derived from electron-deficient primary anilines (2022) (1)
New chloride-dimethylsulfoxide-iridium(III) complex with histaminium (2015) (1)
Titelbild: Remote Control of Anion-π Catalysis on Fullerene-Centered Catalytic Triads (Angew. Chem. 34/2018) (2018) (1)
Unravelling the Synthetic Mimic, Spectroscopic Insights, and Supramolecular Crystal Engineering of an Innovative Heteronuclear Pb(II)-Salen Cocrystal: An Integrated DFT, QTAIM/NCI Plot, NLO, Molecular Docking/PLIP, and Antibacterial Appraisal (2022) (1)
Towards N,P-Doped π-Extended PAHs - A One-Pot Synthesis to Diannulated 1,4,2-Diazaphospholium Triflate Salts. (2020) (1)
Frustrated Lewis Pairs based on Carbon···Carbon+ tetrel bonds: A DFT study. María de las Nieves Piña[a], Antonio Frontera[a], Tiddo. J. Mooibroek[b],* and Antonio Bauzá*[a]. (2021) (1)
Novel Cd (II) Coordination Polymers Afforded with EDTA or Trans-1,2-Cdta Chelators and Imidazole, Adenine, or 9-(2-Hydroxyethyl) Adenine Coligands (2020) (1)
Unprecedented {dz2-CuIIO4}⋯π-hole interactions: the case of a cocrystal of a Cu(II) bis-β-diketonate complex with 1,4-diiodotetrafluoro-benzene. (2022) (1)
Combined effects of the lewis acidity and electric field of proximal redox innocent metal ions on the redox potential of vanadyl Schiff base complexes: an experimental and theoretical study. (2023) (0)
CCDC 921149: Experimental Crystal Structure Determination (2013) (0)
Crystallographic characterization and elucidation of unconventional interactions of small molecules (2017) (0)
Macrocyclic complexes based on [N⋯I⋯N]+ halogen bonds. (2021) (0)
DFT–Assisted Structure Determination from Powder X-ray Diffraction Data of a New Zonisamide/ϵ-Caprolactam Cocrystal (2022) (0)
Combined experimental and theoretical studies on a conformationally diverse (thio)semicarbazone based semiconducting materials (2023) (0)
A combined experimental and theoretical study of covalent vs noncovalent dimer formation in vanadium(V) complexes with Schiff base ligands (2023) (0)
Anion-dependent structural variations and charge transport property analysis of 4′-(3-pyridyl)-4,2′:6′,4′′-terpyridinium salts (2021) (0)
Synthesis and characterization of a mononuclear zinc(ii) Schiff base complex: on the importance of C–H⋯π interactions (2021) (0)
Interchangeability and Disorder in the Solid-State Structures of "Two Wall" Calix[4]pyrroles Equipped with Iodine and Ethynyl para-Substituents. (2022) (0)
Anion...π, lone pair...π, and F...F interactions in nucleobase derivatives (2011) (0)
Molecular 1,1'-bifunctional mixed-valence P-P compounds, enabled through metal complexation. (2021) (0)
A Combined Experimental and Theoretical Study to Demonstrate the Importance of V2o4 Synthon in the Crystal Packing of an Oxo-Bridged Dinuclear Vanadium(V) Complex with V2o4 Core (2022) (0)
ic hybrid materials based on PbBr 2 and pyridine – hydrazone blocks – structural and theoretical study † (2016) (0)
Chalcogen bonding in copper(II)-mediated synthesis. (2023) (0)
Theoretical insight on the importance of CH···O and NH···O interactions in the crystal packing of a decavanadate synthesized from a simple V(IV) precursor (2023) (0)
Substituent Effects in Tetrel Bonds Involving Aromatic Silane Derivatives: An ab initio Study (2023) (0)
Spectral characterization and theoretical interpretation of a new bis-  -phenoxo-bridged heterodinuclear nickel( II )-sodium( I ) complex (2021) (0)
CCDC 1489669: Experimental Crystal Structure Determination (2016) (0)
Dicopper(II)-EDTA Chelate as a Bicephalic Receptor Model for a Synthetic Adenine Nucleoside (2021) (0)
CHAPTER 3:Anion–π Interactions: Theoretical Studies, Supramolecular Chemistry and Catalysis (2016) (0)
Correction to "Selective Metal-Ligand Bond-Breaking Driven by Weak Intermolecular Interactions: From Metamagnetic Mn(III)-Monomer to Hexacyanoferrate(II)-Bridged Metamagnetic Mn2Fe Trimer". (2020) (0)
Dicarboxylic Acid-Based Co-Crystals of Pyridine Derivatives Involving Structure Guiding Unconventional Synthons: Experimental and Theoretical Studies (2022) (0)
Experimental and Theoretical Study of Tetrel Bonding and Noncovalent Interactions in Hemidirected Lead(II) Phosphorodithioates: An Implication on Crystal Engineering (2023) (0)
Synergistic Anion – ( π ) n – π Catalysis on π-Stacked Foldamers BORNHOF (2018) (0)
Designing of Zn(II)-isonicotinohydrazido thiophenyl based 2D coordination polymer: structure, augmented photoconductivity and superior biological activity (2022) (0)
Revealing the supramolecular features of two Zn(II) complexes derived from a new hydrazone ligand: A combined crystallographic, theoretical and antibacterial study (2023) (0)
Importance of the non-covalent interactions on the coordination geometry of Ni(II) in Ni(II)-M(II) complexes (M = Zn and Hg) with a salen type N2O2 Schiff base ligand and thiocyanate as coligand (2023) (0)
Exploration of Cl•••Cl and π•••π stacking contacts along with conductivity properties of a Cu-MOF featured with paddle-wheel SBUs (2023) (0)
Group-10 π-hole⋯dz2[MII] interactions: a theoretical study of model systems inspired by CSD structures. (2023) (0)
Inorganic Chemistry Coordination Behavior of Chelidamic Acid With VV , NiII , FeIII , and CaII : Syntheses , X-ray Characterization and DFT Studies (2016) (0)
The importance of tetrel bonding interactions with carbon in two arrestive iso-structural Cd(ii)–Salen coordination complexes: a comprehensive DFT overview in crystal engineering (2022) (0)
“ ON – OFF ” probe for colorimetric and fl uorometric sensing of Cu 2 + in water † (2017) (0)
Modified-amino acid/peptide pyrimidine analogs: Synthesis, structural characterization and DFT study of N-(pyrimidyl) gabapentine and N-(pyrimidyl)baclofen (2021) (0)
ovel oxygen/oxygen interaction in supramolecular assembly of cobalt(III) Schiff base complexes: a combined experimental and computational study† (2015) (0)
Enantiopure Bisphosphine Ligands with Appended Crown Ether Groups as Regulation Sites for Rh‐Mediated Hydrogenations. (2015) (0)
CCDC 1489671: Experimental Crystal Structure Determination (2016) (0)
Cationic Phosphinidene as a Versatile P1 Building Block: [LC-P]+ Transfer from Phosphonio-Phosphanides [LC-P-PR3]+ and Subsequent LC Replacement Reactions (LC = N-Heterocyclic Carbene). (2023) (0)
Tri- and pentanuclear CuII–CdII complexes of N2O2 donor ligands with the variation of carboxylate coligands: Structural elucidation and theoretical study (2021) (0)
CCDC 206868: Experimental Crystal Structure Determination (2004) (0)
Cover Picture: On the Versatility of BH2X (X=F, Cl, Br, and I) Compounds as Halogen‐, Hydrogen‐, and Triel‐Bond Donors: An Ab Initio Study (ChemPhysChem 20/2016) (2016) (0)
New Chlorido(dimethyl sulfoxide)iridium(III) Complexes with N6‐Substituted Adenines – Kinetic N(7) versus Thermodynamic N(9) Coordinated Adenine Isomers (Eur. J. Inorg. Chem. 36/2010) (2010) (0)
An experimental and theoretical exploration of supramolecular interactions and photoresponse properties of two Ni(ii) complexes (2021) (0)
Rational Coformer Selection in the Development of 6-Propyl-2-thiouracil Pharmaceutical Cocrystals (2023) (0)
Cover Feature: S⋅⋅⋅Sn Tetrel Bonds in the Activation of Peroxisome Proliferator-Activated Receptors (PPARs) by Organotin Molecules (Chem. Eur. J. 62/2018) (2018) (0)
Zwitterionic iodonium species afford halogen bond-based porous organic frameworks (2022) (0)
DFT study on CH⋯O, CH···SCN and S··· π interaction energies in three dinuclear mixed valence cobalt(III/II) complexes with secondary diamine ligands having inner N2O2 and outer O4 compartments (2022) (0)
Role of Redox-Inactive Metal Ions in Modulating the Reduction Potential of Uranyl Schiff Base Complexes: Detailed Experimental and Theoretical Studies. (2022) (0)
Dual cation and anion acceptor molecules. The case of the (eta6-C6H6)(eta6C6F6)Cr0 complex. (2007) (0)
Revision of the Crystal Structure of the Orthorhombic Polymorph of Oxyma: On the Importance of π–Hole Interactions and Their Interplay with H–Bonds (2022) (0)
Unconventional Dual Donor-Acceptor Topologies of Aromatic Rings in Amine-Based Polymeric Tetrahedral Zn(II) Compounds Involving Unusual Non-Covalent Contacts: Antiproliferative Evaluation and Theoretical Studies (2023) (0)
Combined crystallographic and computational investigation of the Solvent Disorder present in a new Tipiracil hydrochloride methanol solvate - hydrate (2022) (0)
Frontispiece: Adsorption and Quantification of Volatile Organic Compounds (VOCs) by using Hybrid Magnetic Nanoparticles (2018) (0)
Noncovalent Chelation by Halogen Bonding in the Design of Metal-Containing Arrays: Assembly of Double σ-Hole Donating Halolium with CuI-Containing O,O-Donors. (2023) (0)
The importance of spodium bonds, H-bonds and π-stacking interactions in the solid state structures of four zinc complexes with tetradentate secondary diamine ligands (2023) (0)
Cu(II)-Based Molecular Hexagons Forming Honeycomb-like Networks Exhibit High Electrical Conductivity. (2022) (0)
A Squaramide-Based Citrate Receptor (2006) (0)
New complexes of indium(III) diaryldithiophosphates: structural characterization and insight into supramolecular interactions (2022) (0)
Computational Study of Driving Forces in ATSP, PDIQ, and P53 Peptide Binding: C═O···C═O Tetrel Bonding Interactions at Work. (2023) (0)
CCDC 1480033: Experimental Crystal Structure Determination (2016) (0)
Do 2-coordinate iodine(I) and silver(I) complexes form nucleophilic iodonium interactions (NIIs) in solution? (2022) (0)
Cooperativity Effects in a New Pterostilbene/Phenanthroline Cocrystal (2023) (0)
Anion···Anion [AuI4]−···[AuI2]− Complex Trapped in the Solid State by Tetramethylammonium Cations (2022) (0)
Selective and efficient detection of Pb2+ in aqueous solution by lanthanoids-organic frameworks bearing Pyridine-3, 4-dicarboxylic acid and glutaric acid (2023) (0)
Synthesis, X-ray characterization and theoretical study of all-cis 1,4:2,3:5,8:6,7-tetraepoxynaphthalenes: on the importance of the through-space α-effect (2021) (0)
Benzene, an Unexpected Binding Unit in Anion–π Recognition: The Critical Role of CH/π Interactions (2022) (0)
A comparative study of noncovalent interactions in various Ni-compounds containing nitrogen heteroaromatic ligands and pseudohalides: A combined experimental and theoretical studies (2021) (0)
Metal removal from the secondary building unit of bio-MOF-1 by adenine N6-alkylation while retaining the overall 3D porous topology (2020) (0)
Novel 'main-part' isostructuralism in metal complexes with 1-methylimidazole: crystal structures, energy calculations and magnetic properties. (2021) (0)
Tetrel bonds involving a CF3 group participate in protein-drug recognition: a combined crystallographic and computational study. (2023) (0)
Heterovalent Chalcogen Bonding. Supramolecular Assembly Driven by the Occurrence of the Tellurium(II)···Ch(I) (Ch = S, Se, Te) Linkage (2022) (0)
Crystal engineering of molecules with through-space α-effect hydrogen bonds: 3a,6:7,9a-diepoxybenzo[de]isoquinolines possessing a free amino group (2022) (0)
Helical coordination complex of Hg(ClO4)2 with bulky hydrazone derivative: a Möbius-like discrete metal chelate (2023) (0)
Ambiguous reactivity of Li/Cl phosphinidenoid complexes under redox conditions - a novel dichotomy in phosphorus chemistry. (2017) (0)
Cover Picture: Remote Control of Anion-π Catalysis on Fullerene-Centered Catalytic Triads (Angew. Chem. Int. Ed. 34/2018) (2018) (0)
CCDC 1477729: Experimental Crystal Structure Determination (2016) (0)
Halogen Bond-Involving Supramolecular Assembly Utilizing Carbon as a Nucleophilic Partner of I···C Non-covalent Interaction. (2023) (0)
Supramolecular Aggregation of Lead(Ii) Perchlorate and a Thiosemicarbazide Derivative Linked by a Myriad of Non-Covalent Interactions (2022) (0)
Glutamate carboxypeptidase II as a model system for designing host-guest units: a theoretical approach. (2021) (0)
Insight into the role of pseudo-halides as multiple hydrogen bond acceptors in the formation of supramolecular 1D assembly of di and trinuclear zinc complexes (2023) (0)
Tuning the Topology of Hybrid Inorganic-Organic Materials Based on the Study of Flexible Ligands and Negative Charge of Polyoxometalates: A Crystal Engineering Perspective (2016) (0)
A Ni(II) chetale of an unsymmetrical N2O3 donor ligand and its use as flexidentate metalloligand to synthesise heterometallic Ni(II)-Mn(II) complexes: recurrent CH···π and π-stacking motifs in the structures (2022) (0)
Front Cover: Anion Recognition by Neutral Chalcogen Bonding Receptors: Experimental and Theoretical Investigations (Chem. Eur. J. 21/2020) (2020) (0)
Geminal Charge-Assisted Tetrel Bonds in Bis-Pyridinium Methylene Salts (2023) (0)
CCDC 1543471: Experimental Crystal Structure Determination (2017) (0)
Cover Picture: On the Importance of Anion–π Interactions in the Mechanism of Sulfide:Quinone Oxidoreductase (Chem. Asian J. 11/2013) (2013) (0)
Gold(III) as an effective electrophilic site, namely coinage bond donor: assembly of AuCl4 − units into supramolecular anionic polymers (2021) (0)
Cooperative Ternary Assemblies Involving Anion–π/π–π/Anion–π Assemblies and Unconventional Cl⋯Cl Interactions in Cu(II) Coordination Compounds: Experimental and Theoretical Studies (2023) (0)
σ-Hole interactions in organometallic catalysts: the case of methyltrioxorhenium(VII). (2023) (0)
Evaluation of synthon influence on ethenzamide-polyphenol pharmaceutical cocrystals (2023) (0)
Insight into charge transportation in cadmium based semiconducting organic-inorganic hybrid materials and their application in the fabrication of photosensitive Schottky devices. (2022) (0)
A homonuclear π-system with a singlet carbene-type α and a nucleophilic β phosphorus - the first use in P-heterocyclic synthesis. (2021) (0)
Complex interplay of hydrogen bonding, halogen bonding and π-interactions in methyl 2-(7-chloro-1H-pyrazolo[3,4-b]quinolin-1-yl)acetate: Synthesis, X-ray crystallography, energetic features and anti-urease efficacy (2023) (0)
Back Cover: On the Importance of Nonbonding Donor–Acceptor Interactions Involving PO2. Radicals: An ab Initio Study (ChemPhysChem 16/2017) (2017) (0)
Ligand and Gold(I) Fluorescein-AIEgens as Photosensitizers in Solution and Doped Polymers. (2023) (0)
σ-Hole triel bonds in aluminium derivatives. (2023) (0)
Novel Chalcogen Bond Donors Derived from [3+2] Cycloaddition Reaction between 2-Pyridylselenyl Reagents and Isocyanates: Synthesis, Structures and Theoretical Studies (2023) (0)
Mahmoudi, Ghodrat and Bauza, Antonio and Frontera, Antonio and Garczarek, Piotr and Stilinović, Vladimir and Kirillov, Alexander M. and Kennedy, Alan and Ruiz-Pérez, Catalina (2016) Metal-organic and supramolecular lead(II) networks assembled from isomeric nicotinoylhydrazone blocks : the effects (2018) (0)
CCDC 1569744: Experimental Crystal Structure Determination (2017) (0)
Regium−π Bonds Involving Nucleobases: Theoretical Study and Biological Implications (2023) (0)
A Tetranuclear Ni(II)-Cubane Cluster Molecule Build by Four µ3-O-Methanolate (MeO) Ligands, Externally Cohesive by Four Unprecedented Bridging µ2-N7,O6-Acyclovirate (acv-H) Anions (2022) (0)
Correction: On the importance of π-hole spodium bonding in tricoordinated HgII complexes. (2022) (0)
Bifunctional Fluorophosphonium Triflates as Intramolecular Frustrated Lewis Pairs: Reversible CO2 Sequestration and Binding of Carbonyls, Nitriles and Acetylenes (2021) (0)
Metallophilic interactions in silver(I) dicyanoaurate complexes. (2022) (0)
Front Cover: Through-Space “α-Effect” between the Bridging Oxygen Atoms in Diepoxybenzo[de]isothiochromene Derivatives (Eur. J. Org. Chem. 2/2020) (2020) (0)
The Origin of Anion−π Autocatalysis (2023) (0)
The Generation of C,O,O-Trilithiated Derivatives of Dihydric Phenols. (1992) (0)
Supramolecular gold(I) vesicles. In-depth study of the aggregation process. (2022) (0)
Cover Feature: Substituent Effects in π‐Hole Regium Bonding Interactions Between Au( p ‐X‐Py) 2 Complexes and Lewis Bases: An ab initio Study (ChemPhysChem 8/2022) (2022) (0)
Cocrystallization of Antifungal Compounds Mediated by Halogen Bonding (2023) (0)
Fumarato and Phthalato Bridged Dinuclear Metal-Organic Cu(II) and Mn(II) Compounds involving Infinite Fumarate-water Assemblies and Unusual Structure-guiding H-bonded Synthons: Antiproliferative Evaluation and Theoretical Studies (2022) (0)
Hydrogen- and halogen bond synergy in the self-assembly of 3,5-dihalo-tyrosines: structural and theoretical insights (2022) (0)
Supramolecular Assemblies involving Unconventional Non-Covalent contacts in Pyrazole-Based Coordination Compounds of Co(II) and Cu(II) Pyridinedicarboxylates: Antiproliferative Evaluation and Theoretical Studies (2022) (0)
Enclathration of Mn(II)(H2O)6 Guests and Unusual Cu⋯O bonding Contacts in Supramolecular Assemblies of Mn(II) Co-crystal Hydrate and Cu(II) Pyridinedicarboxylate: Antiproliferative Evaluation and Theoretical Studies (2022) (0)
EPR interpretation, magnetism and biological study of a Cu(II) dinuclear complex assisted by a schiff base precursor (2016) (0)
Synthesis, X-ray characterization and DFT calculations of a series of 3-substituted 4,5-dichloroisothiazole (2023) (0)
An insight into the non-covalent interactions in the solid state structures of dinuclear cobalt(II) complexes with N,O-donor ligands: Application of the complexes in the fabrication of Schottky devices (2023) (0)
SUPPLEMENTARY/SUPPORTING INFORMATION Recurrent motifs in pharmaceutical cocrystals involving Glycolic acid: X- ray characterization, Hirshfeld surface analysis and DFT calculations (2020) (0)
Square Planar Pt(II) Ion as Electron Donor in Pnictogen Bonding Interactions (2023) (0)
Front Cover: Naphthalenediimides with Cyclic Oligochalcogenides in Their Core (Chem. Eur. J. 62/2020) (2020) (0)
Iodine(i) complexes incorporating sterically bulky 2-substituted pyridines (2022) (0)
Cover Feature: Halogen and Chalcogen Bond Energies Evaluated Using Electron Density Properties (ChemPhysChem 1/2020) (2020) (0)
Correction: Two types of nitrito support for μ4-oxido-bridged [Cu4] complexes: synthesis, crystal structures, magnetic properties and DFT analysis. (2015) (0)
A Comprehensive Ab Initio Study of Halogenated A···U and G···C Base Pair Geometries and Energies (2023) (0)
Correction: 2,5-Furandicarboxylic acid as a linker for lanthanide coordination polymers: the role of heteroaromatic π–π stacking and hydrogen bonding (2019) (0)
Construction of Supramolecular Assemblies Based on Anion–π Interactions (2016) (0)
Synthesis, structural characterization and DFT study of N-(pyrimidyl)-ω-amino acids/peptide: β-alanine, γ-aminobutiric, 5-aminovaleric, 6-aminohexanoic and glycylglycine (2022) (0)
Insight into structural topology and supramolecular assembly of tetrahydrocarbazole-carbonitrile: On the importance of noncovalent interactions and urease inhibitory profile (2023) (0)
5,5′-Dibenzoimidazole as building block for a new 3D Co(II) coordination polymer: A combined EPR and DFT study using UB3LYP model (2019) (0)
Metal centres as electron donors in σ-hole interactions (2022) (0)
Hydrogen Bonding, π-Stacking, and Aurophilic Interactions in Two Dicyanoaurate(I)-based Manganese(II) Complexes with Auxiliary Bis-Pyridine Ligands. (2023) (0)
Correction: Lead(ii) supramolecular structures formed through a cooperative influence of the hydrazinecarbothioamide derived and ancillary ligands (2022) (0)
Retraction: Nucleophilic iodonium interactions (NIIs) in 2-coordinate iodine(I) and silver(I) complexes. (2022) (0)
A Combined Experimental and Theoretical Study of Anion–π Interactions in N6‐ and N9‐Decyladenine Salts (Eur. J. Org. Chem. 27/2010) (2010) (0)
Crystallographic Aspects, Photophysical Properties, and Theoretical Survey of Tetrachlorometallates of Group 12 Metals [Zn(II), Cd(II), and Hg(II)] with a Triply Protonated 2,4,6-Tris(2-pyridyl)-1,3,5-triazine Ligand. (2023) (0)
Static discrete disorder in the crystal structure of Iododiflunisal: On the Importance of Hydrogen Bond, Halogen Bond and π-Stacking Interactions (2022) (0)
Cation‐π and Anion‐π Interactions (2011) (0)
Asymmetric [NIN]+ halonium complexes (2020) (0)
CCDC 1543472: Experimental Crystal Structure Determination (2017) (0)
Approximate additivity of anion-pi interactions: an ab initio study on anion-pi, anion-pi(2) and anion-pi(3) complexes. (2005) (0)
Halogen Bonding between Metal-bound I3– and Unbound I2: The Trapped I2···I3– Intermediate in the Controlled Assembly of Copper(I)-based Polyiodides (2023) (0)
Pb center dot center dot center dot X (X = N, S, I) tetrel bonding interactions in Pb(II) complexes: X-ray characterization, Hirshfeld surfaces and DFT calculations (2018) (0)
Asymmetric Hydrogenation of Seven‐Membered C=N‐Containing Heterocycles and Rationalization of the Enantioselectivity. (2016) (0)
On the importance of π-stacking interactions in Zn and Cu complexes bearing pyridine-2,6-dicarboxylic acid N-oxide and N-donor auxiliary ligands (2022) (0)

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What Schools Are Affiliated With Antonio Frontera?

Antonio Frontera is affiliated with the following schools:

University of the Balearic Islands
Complutense University of Madrid
University of Barcelona