Michael J. S. Dewar
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American theoretical chemist
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Chemistry
Why Is Michael J. S. Dewar Influential?
(Suggest an Edit or Addition)According to Wikipedia, Michael James Steuart Dewar was an American theoretical chemist. Education and early life Dewar was the son of Scottish parents, Annie Balfour and Francis Dewar. He received the degrees of Bachelor of Arts, Master of Arts, and DPhil from Balliol College, Oxford.
Michael J. S. Dewar's Published Works
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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
- Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model (1985) (11259)
- Ground States of Molecules. 38. The MNDO Method. Approximations and Parameters (1977) (4474)
- Ground states of molecules. XXV. MINDO/3. Improved version of the MINDO semiempirical SCF-MO method (1975) (1492)
- Ground States of Molecules. 39. MNDO Results for Molecules Containing Hydrogen, Carbon, Nitrogen, and Oxygen (1977) (1130)
- The molecular orbital theory of organic chemistry (1969) (955)
- The PMO Theory of Organic Chemistry (1975) (564)
- Ground states of conjugated molecules. XI. Improved treatment of hydrocarbons (1969) (379)
- Ground states of molecules. XXVI. MINDO/3 calculations for hydrocarbons (1975) (368)
- Evaluation of AM1 calculated proton affinities and deprotonation enthalpies (1986) (358)
- Ground states of .sigma.-bonded molecules. IX. MINDO [modified intermediate neglect of differential overlap]/2 method (1970) (333)
- MNDO parameters for third period elements (1978) (294)
- Ground states of conjugated molecules. IX. Hydrocarbon radicals and radical ions (1968) (291)
- Aromaticity and Pericyclic Reactions (1971) (290)
- Multibond reactions cannot normally be synchronous (1984) (269)
- Ground states of molecules (1972) (264)
- Photoelectron Spectra of Molecules. I. Ionization Potentials of Some Organic Molecules and Their Interpretation (1969) (260)
- Development and use of quantum molecular models. 75. Comparative tests of theoretical procedures for studying chemical reactions (1985) (242)
- Chemistry of oxazoles (1975) (239)
- Ground states of molecules: Part XLII. Vibrational frequencies of isotopically-substituted molecules calculated using MINDO/3 force constants (1977) (238)
- Ground states of molecules. XXVII. MINDO/3 calculations for carbon, hydrogen, oxygen, and nitrogen species (1975) (231)
- Location of transition states in reaction mechanisms (1984) (224)
- Ground States of σ‐Bonded Molecules. IV. The MINDO Method and Its Application to Hydrocarbons (1969) (220)
- Ground States of Conjugated Molecules. II. Allowance for Molecular Geometry1a,b (1965) (217)
- Chemical implications of .sigma. conjugation (1984) (207)
- A Molecular Orbital Theory of Organic Chemistry. I. General Principles (1952) (201)
- An improved set of mndo parameters for sulfur (1986) (201)
- SAM1; The first of a new series of general purpose quantum mechanical molecular models (1993) (193)
- Ground states of .sigma.-bonded molecules. X. Extension of the MINDO/2[modified intermediate negelect of differential overlap/2] method to compounds containing nitrogen and/or oxygen (1970) (186)
- Relationship between olefinic .pi. complexes and three-membered rings (1979) (171)
- Ground states of molecules. 40. MNDO results for molecules containing fluorine (1977) (170)
- Extension of AM1 to the halogens (1988) (163)
- The Electronic Theory Of Organic Chemistry (1949) (160)
- Ground states of molecules. XXVIII. MINDO/3 calculations for compounds containing carbon, hydrogen, fluorine, and chlorine (1975) (159)
- A Molecular Orbital Theory of Organic Chemistry. VI.1 Aromatic Substitution and Addition (1952) (154)
- Ground states of molecules. XXIX. MINDO/3 calculations of compounds containing third row elements (1975) (153)
- Alternative view of enzyme reactions. (1985) (150)
- Ground states of .sigma.-bonded molecules. XIV. Application of energy partitioning to the MINDO [modified intermediate neglect of differential overlap] /2 method and a study of the Cope rearrangement (1971) (148)
- A semiempirical model for the two-center repulsion integrals in the NDDO approximation (1977) (144)
- A molecular orbital theory of organic chemistry—VIII (1966) (133)
- AM1 parameters for sulfur (1990) (133)
- The Electronic Spectra of Aromatic Molecules I: Benzenoid Hydrocarbons (1954) (132)
- Ground states of molecules. 37. MINDO/3 calculations of molecular vibration frequencies (1977) (121)
- Ground states of conjugated molecules. XIX. Tautomerism of heteroaromatic hydroxy and amino derivatives and nucleotide bases (1970) (120)
- Ground states of .sigma.-bonded molecules. I. Semiempirical S.C.F. molecular orbital treatment of hydrocarbons (1967) (119)
- π-Complexes. I. Charge Transfer Spectra of π-Complexes Formed by Trinitrobenzene with Polycyclic Aromatic Compounds1 (1961) (119)
- GROUND STATES OF CONJUGATED MOLECULES. I. SEMIEMPIRICAL SCF MO TREATMENT AND ITS APPLICATION TO AROMATIC HYDROCARBONS. (1965) (118)
- 624. New heteroaromatic compounds. Part I. 9-Aza-10-boraphenanthrene (1958) (118)
- Ground States of Conjugated Molecules. III. Classical Polyenes1 (1965) (113)
- Aromatic Oxidation by Electron Transfer. I. Oxidations of p-Methoxytoluene (1966) (112)
- Substituent Effects. IV.1 A Quantitative Theory (1962) (111)
- Oxidative coupling of phenols (1968) (111)
- Ground states of conjugated molecules. XII. Improved calculations for compounds containing nitrogen or oxygen (1969) (107)
- Ground States of Conjugated Molecules. VII. Compounds Containing Nitrogen and Oxygen (1966) (105)
- GROUND STATES OF MOLECULES. 49. MINDO/3 STUDY OF THE RETRO-DIELS-ALDER REACTION OF CYCLOHEXENE (1978) (105)
- The correspondence between the resonance and molecular orbital theories (1952) (103)
- A Molecular Orbital Theory of Organic Chemistry. II.1 The Structure of Mesomeric Systems (1952) (102)
- Mechanism of the Diels-Alder reaction: studies of the addition of maleic anhydride to furan and methylfurans (1984) (102)
- Liquid Crystals as Solvents. I. The Use of Nematic and Smectic Phases in Gas-Liquid Chromatography (1964) (101)
- Calculations of electron affinities using the MNDO semiempirical SCF-MO method (1978) (101)
- 490. The structure of the phosphonitrilic halides (1960) (101)
- Molecular orbital calculations on carbonium ions. II. Methyl, ethyl, and vinyl cations. The series C3H7+ (1969) (100)
- MINDO [modified intermediate neglect of differential overlap]/2 study of aromatic ("allowed") electrocyclic reactions of cyclopropyl and cyclobutene (1971) (98)
- A Molecular Orbital Theory of Organic Chemistry. IV.1Free Radicals (1952) (98)
- Mode of action of carbonic anhydrase (1989) (97)
- Ground states of conjugated molecules. XX. SCF MO treatment of compounds containing bivalent sulfur (1970) (97)
- Development and status of MINDO/3 and MNDO (1983) (95)
- Effects of central and terminal groups on nematic mesophase stability (1970) (95)
- 478. Colour and constitution. Part I. Basic dyes (1950) (94)
- Ground States of Molecules. XXX. MINDO/3 Study of Reactions of Singlet (1Δg) Oxygen with Carbon-Carbon Double Bonds (1975) (94)
- Substituent Effects. I. Introduction (1962) (92)
- Ground states of molecules. 65. Thermolysis of molecules containing NO2 groups (1985) (89)
- Photoelectron spectra of molecules. III. Ionization potentials of some cyclic hydrocarbons and their derivatives, and heats of formation and ionization potentials calculated by the MINDO[minimum neglect of differential overlap]SCF MO method (1970) (87)
- SEMIEMPIRICAL CALCULATIONS OF MOLECULAR VIBRATIONAL FREQUENCIES: THE MNDO METHOD (1978) (86)
- Gaseous ions. 4. MINDO/3 calculations for some simple organic cations and for their hydrogen elimination reactions (1977) (86)
- AM1 calculations for compounds containing boron (1988) (85)
- Ground states of molecules. 45. MNDO results for molecules containing beryllium (1978) (85)
- Ground states of molecules. 68. The C4H7+ potential surface (1981) (84)
- Aspects of cyclic conjugation (1980) (83)
- AM1 calculations for compounds containing silicon (1987) (83)
- Quantum organic chemistry. (1975) (82)
- Applications of quantum mechanical molecular models to chemical problems. Part 70. Quantum mechanical molecular models (1985) (81)
- Ground states of molecules. 48. MINDO/3 study of some radical addition reactions (1978) (81)
- 546. New heteroaromatic compounds. Part III. 2,1-Borazaro-naphthalene (1,2-dihydro-1-aza-2-boranaphthalene) (1959) (81)
- MNDO calculations for compounds containing aluminum and boron (1981) (78)
- Π-Molecular complexes—III (1966) (76)
- Ground states of molecules. XIX. Carbene and its reactions (1972) (76)
- Factors influencing the stabilities of nematic liquid crystals (1975) (74)
- Photoelectron Spectra of Molecules. II. The Ionization Potentials of Azabenzenes and Azanaphthalenes (1969) (72)
- A study of the mechanism of the Cope rearrangement (1977) (72)
- Ground states of conjugated molecules. XV. Bond localization and resonance energies in compounds containing nitrogen or oxygen (1969) (72)
- Hydrogen bonding in the MINDO/3 approximation [23] (1978) (71)
- Role of p-phenylene groups in nematic liquid crystals (1970) (70)
- Ground states of conjugated molecules. XXII. Polarographic reduction potentials of hydrocarbons (1970) (69)
- A Derivative of Borazarene (1962) (67)
- A critique of frontier orbital theory (1989) (67)
- Ground states of .sigma.-bonded molecules. XVII. Fluorine compounds (1972) (66)
- Revised MNDO Parameters for Silicon (1986) (66)
- A new procedure for calculating molecular polarizabilities; applications using MNDO (1984) (66)
- The SPO (Split p‐Orbital) Method and Its Application to Ethylene (1961) (65)
- Ground states of .rho.-bonded molecules. II. Strain energies of cyclopropanes and cyclopropenes (1967) (63)
- Ground states of molecules. 53. MNDO calculations for molecules containing chlorine (1983) (63)
- An addendum to a recent paper by Halgren, Lipscomb, and their co-workers concerning the relative accuracies of several current MO methods (1979) (63)
- Comments on a comparison of AM1 with the recently developed PM3 method (1990) (62)
- Quantum Theory of Molecules (1951) (60)
- Development and use of quantum mechanical molecular models. 76. AM1: a new general purpose quantum mechanical molecular model. [Erratum to document cited in CA103(2):11627f] (1993) (60)
- Ground states of molecules. 44. MINDO/3 calculations of absolute heat capacities and entropies of molecules without internal rotations (1977) (60)
- Gaseous ions. 2. MINDO/3 study of the rearrangements of toluene and cycloheptatriene molecular ions and the formation of tropylium (1977) (60)
- The Stereochemistry of Aminophosphines (1970) (60)
- The Cope rearrangement. MINDO/3 studies of the rearrangements of 1,5-hexadiene and bicyclo[2.2.0]hexane (1977) (59)
- A Molecular Orbital Theory of Organic Chemistry. III.1,2 Charge Displacements and Electromeric Substituents (1952) (58)
- AM1 parameters for zinc (1988) (57)
- Ground states of molecules. 59. MNDO study of SN2 reactions and related processes (1984) (56)
- GASEOUS IONS. 1. MINDO 3 STUDY OF THE REARRANGEMENT OF BENZYL CATION TO TROPYLIUM (1977) (55)
- Why life exists (1982) (53)
- Restricted Rotation Around Phosphorus-Nitrogen Bonds (1968) (53)
- AM1 parameters for phosphorus (1989) (53)
- Long-Range Coupling in the Nuclear Magnetic Resonance Spectra of Acenaphthene Derivatives (1963) (52)
- New heteroaromatic compounds. XXVI. Synthesis of borazarenes (1967) (52)
- Liquid Crystals as Solvents. II. Further Studies of Liquid Crystals as Stationary Phases in Gas-Liquid Chromatography1 (1965) (52)
- Photoelectron spectra of molecules—IV (1974) (52)
- MINDO [modified intermediate neglect of differential overlap]/3 study of cyclopentadienyl(1+) and cyclopentadienyl(1-) ions (1973) (51)
- MINDO/3 Study of the Addition of Singlet Oxygen (1ΔgO2) to 1,3-Butadiene (1977) (51)
- MO studies of some nonbenzenoid aromatic systems (1975) (51)
- THERMODYNAMIC STUDY OF THE ROLE OF THE CENTRAL GROUP ON THE STABILITY OF NEMATIC LIQUID CRYSTALS (1975) (50)
- 608. The thermal decomposition of acetic acid (1949) (48)
- New Heteroaromatic Compounds. XXV. Studies of Salt Formation in Boron Oxyacids by 11B Nuclear Magnetic Resonance (1967) (47)
- Concerning the P-N Rotational Barriers in Aminophosphines1 (1970) (47)
- MINDO/3 STUDY OF SOME DIELS-ALDER REACTIONS (1974) (47)
- Tunneling dynamics of cyclobutadiene (1984) (46)
- Ground states of molecules. 34. MINDO/3 calculations for nonclassical ions (1977) (46)
- Ground states of .sigma.-bonded molecules. XV. Barriers to rotation about carbon-carbon bonds (1972) (46)
- Ground states of conjugated moleculesXVIII Azepines and oxepines (1970) (46)
- Cyclooctatetraene and ions derived from it (1969) (45)
- MNDO calculations for compounds containing mercury (1985) (45)
- Inversion barriers by the MINDO [modified intermediate neglect of differential overlap] method (1969) (45)
- Cyclobutadiene and diphenylcyclobutadiene (1971) (45)
- 691. Electrophilic substitution. Part VI. The nitration of aromatic hydrocarbons; partial rate factors and their interpretation (1956) (45)
- Ab initio study of the chair Cope rearrangement of 1,5-hexadiene (1987) (44)
- New ideas about enzyme reactions. (1986) (44)
- Possible role of 1,4-cyclohexylene intermediates in Cope rearrangements (1973) (44)
- Substituent effects. X. Improved treatment (FMMF) of substituent effects (1971) (43)
- Ground states of conjugated molecules XVI. Treatment of hydrocarbons by l.c.a.o. s.c.f. m.o (1970) (43)
- π-Complexes. II.1Charge Transfer Spectra of π-Complexes Formed by Tetracyanoethylene with Polycyclic Aromatic Hydrocarbons and with Heteroaromatic Boron Compounds2 (1962) (42)
- Aromatic energies of some heteroaromatic molecules (1989) (42)
- Conformational interchange in acyclic hydrazines (1973) (42)
- Trimethylenemethane and the methylenecyclopropane rearrangement (1971) (41)
- Ultraviolet photoelectron spectrum of the phenoxy radical (1980) (41)
- Ground states of molecules. XX. MINDO [modified intermediate neglect of differential overlap]/2 study of some carbenes and their intramolecular rearrangements (1972) (41)
- Ground states of molecules. 73. MNDO calculations for compounds containing germanium (1987) (41)
- Calculated and observed ionization potentials of unsaturated polycyclic hydrocarbons; calculated heats of formation by several semiempirical s. c. f. m.o. methods (1970) (41)
- Ground states of molecules. 64. .pi.-Complexes as intermediates in reactions. Biomimetic cyclization (1984) (40)
- MNDO calculations for compounds containing zinc (1984) (40)
- A MNDO study of the structures and stabilities of some substituted pentadienyl anions (1980) (39)
- Ground States of Conjugated Molecules. IV. Estimation of Chemical Reactivity1 (1965) (39)
- Resonance energies of some compounds containing nitrogen or oxygen (1970) (39)
- Mo studies of polymers. I. Use of MNDO to calculate geometries, vibrational frequencies and the electronic band structures of polymers; formalism and application to polyethylene (1979) (39)
- p-Alkoxy- and p-Carbalkoxybenzoates of Diphenols. A New Series of Liquid Crystalline Compounds1 (1965) (39)
- Ground states of molecules. 68. MNDO study of the Claisen rearrangement (1984) (39)
- A Molecular Orbital Theory of Organic Chemistry. V.1 Theories of Reactivity and the Relationship between Them (1952) (38)
- Self-Consistent Field Molecular Orbital Calculations for Cyclobutadiene1 (1965) (38)
- An efficient procedure for calculating the molecular gradient, using SCF-CI semiempirical wavefunctions with a limited number of configurations (1990) (38)
- Substituent Effects. VII.1The19F Nuclear Magnetic Resonance Spectra of Substituted 1- and 2-Fluoronaphthalenes2 (1967) (38)
- MNDO calculations of molecular electric polarizabilities, hyperpolarizabilities, and nonlinear optical coefficients (1978) (38)
- THE SPLIT p-ORBITAL (S.P.O.) METHOD. III. RELATIONSHIP TO OTHER M.O. TREATMENTS AND APPLICATION TO BENZENE, BUTADIENE, AND NAPHTHALENE1 (1962) (38)
- Gaseous ions. 1. MINDO/3 study of the rearrangement of benzyl cation to tropylium (1977) (38)
- New Heteroaromatic Compounds. XIV.1 Boron-containing Analogs of Purine, Quinazoline and Perimidine (1961) (38)
- Ground states of molecules. 67. MNDO Calculations for compounds containing iodine (1983) (38)
- MINDO [modified intermediate neglect of differential overlap]/3 study of the bisdehydrobenzenes (1974) (37)
- 490. Electrophilic substitution. Part XI. Nitration of some six-membered nitrogen-heterocyclic compounds in sulphuric acid (1957) (37)
- An AM1 Study of the Reactions of Ozone with Ethylene and 2-Butene (1991) (37)
- Nature of the transition state in some Diels-Alder reactions (1970) (36)
- Ground states of .sigma.-bonded molecules. XVIII. Improved version of MINDO [modified intermediate neglect differential overlap]/2 and its application to carbonium ions and protonated cyclopropanes (1972) (36)
- The reformatsky reaction (1987) (36)
- Testing ab initio procedures; The 6–31G∗ model (1987) (35)
- DEWAR-PI study of electrophilic substitution in selected polycyclic fluoranthene hydrocarbons (1989) (35)
- Ground States of σ‐Bonded Molecules. V. MINDO Treatment of Organic Compounds Containing Nitrogen or Oxygen (1969) (35)
- Ground states of molecules. Part 84. MNDO calculations for compounds containing zinc (1986) (35)
- GROUND STATES OF MOLECULES. 54. MNDO STUDY OF CARBORANES (1980) (35)
- Ground states of sigma-bonded molecules. VI. Benzene and its isomers. Inductive effects in benzene (1969) (35)
- Ground states of molecules. Part 79. MNDO calculations for compounds containing lead (1985) (35)
- The autoxidation of tetralin (1949) (35)
- Calculation of energies of excited states using MNDO (1984) (35)
- Mechanism of the Diels-Alder reaction. Studies of the addition of maleic anhydride to furan and methylfurans (2002) (34)
- 689. Electrophilic substitution. Part IV. The nitration of diphenyl, chrysene, benzo[a]pyrene, and anthanthrene (1956) (34)
- MINDO/3 study of the thermolysis of dioxetane. Role of the triplet state (1974) (34)
- The kinetics of some benzidine rearrangements, and a note on the mechanism of aromatic substitution. (1946) (33)
- Mixed liquid crystals (1954) (33)
- Semiempirical SCF–MO treatment of excited states of aromatic compounds (1971) (33)
- Ground states of conjugated molecules—XVIII (1965) (33)
- New Heteroaromatic Compounds. XXIII.1 Two Analogsof Triphenylene and a Possible Route to Borazarene2 (1964) (33)
- New Heteroaromatic Compounds. XX.1 Derivatives of 4,3-Borazaroisoquinoline2 (1964) (33)
- DETECTION OF ROTATIONAL ISOMERISM IN DIPHOSPHINES AND DIARSINES BY PHOTOELECTRON SPECTROSCOPY (1974) (33)
- Quantum chemical data. I. SCF molecular orbitals for benzenoid hydrocarbons (1970) (32)
- 625. New heteroaromatic compounds. Part II. Boron compounds isoconjugate with indole, 2 : 3-benzofuran, and thionaphthen (1958) (32)
- Classical and nonclassical potential surfaces. Significance of antiaromaticity in transition states (1971) (32)
- New Heteroaromatic Compounds. XVI.1 Compounds with Heteroatoms at Bridgeheads2 (1962) (32)
- Ground states of σ-bonded molecules (1967) (32)
- MINDO [modified intermediate neglect of differential overlap]/2 study of antiaromatic ("forbidden") electrocyclic processes (1971) (31)
- 677. Colour and constitution. Part III. Polyphenyls, polyenes, and phenylpolynes; and the significance of cross-conjugation (1952) (31)
- Orbital isomerism in biradical processes (1974) (31)
- Studies of the mechanisms of some organic reactions and photoreactions by semiempirical SCF MO methods (1977) (31)
- Barriers to internal rotation in aminoboranes and in octamethyloxamidinium bromide (1969) (31)
- The electronic structure of melamine (1957) (31)
- Mechanism of the Claisen rearrangement of allyl vinyl ethers (1989) (31)
- Aspects of organotin chemistry (1984) (31)
- Electrophilic Addition to Olefins. I. The Stereochemistry of Addition of Deuterium Halides to Acenaphthylene (1963) (31)
- Rotation-inversion barriers in hydrazines (1969) (31)
- New Heteroaromatic Compounds. XXI.1 Some Tetracyclic Systems2 (1964) (30)
- Ground States of Conjugated Molecules. X. 19F NMR Chemical Shifts in Aryl Fluorides (1968) (30)
- Aromatic Oxidation by Electron Transfer. II.1Oxidations of Aromatic Ethers and Amines by Manganic Acetate (1966) (30)
- Calculated and observed ionization potentials of nitroalkanes and of nitrous and nitric acids and esters. Extension of the MINDO [modified intermediate neglect of differential overlap] method to nitrogen-oxygen compounds (1969) (30)
- Dimerization of ethylene to cyclobutane (1974) (29)
- Ground States of Molecules. 47.' MNDO Studies of Boron Hydrides and Boron Hydride Anions (1978) (29)
- A MINDO/3 study of the Norrish type II reaction of butanal (1978) (29)
- The semiempirical approach to chemistry (1992) (29)
- Quantum Theory of Conjugated Systems (1963) (28)
- Orbital isomerism as a controlling factor in chemical reactivity (1974) (28)
- MINDO/3 STUDY OF SOME SIMPLE CARBOCATIONS (1975) (28)
- Photoelectron spectra of molecules—IV : Ionization potentials and heats of formation of some hydrazines and amines (1970) (28)
- GROUND STATES OF MOLECULES. 46. MNDO STUDY OF HYDROBORATION OF ALKENES AND ALKYNES (1978) (28)
- Substituent Effects. VI.1,2Fluorine Nuclear Magnetic Resonance Spectra of 3'- and 4'-Substituted 4-Fluorobiphenyls and 3″-Substituted 4-Fluoroterphenyls (1966) (28)
- New heteroaromatic compounds. XXVII. Boron-11 chemical shifts of some heteroaromatic boron compounds (1968) (28)
- Substituent Effects. IX.1 H and 19F Nuclear Magnetic Resonance Spectra of 4-Substituted 3,5-Dimethylfluorobenzenes2 (1967) (27)
- Ground states of molecules. XXII. Incorporation of partial configuration interaction in MINDO [modified intermediate neglect of differential overlap]/2 and its application to bond dissociation energies and sigmatropic rearrangements (1972) (27)
- A molecular-orbital theory of organic chemistry. Part VII. The additivity of bond energies in unconjugated systems (1954) (27)
- Synthesis and Nuclear Magnetic Resonance Spectrum of 10,9-Borazaronaphthalene (1964) (27)
- Structures and properties of fluorinated pyridines; assignment of the two homo's of pyridine (1979) (27)
- Thermal decarboxylation of but-3-enoic acid. MINDO/3 calculations of activation parameters and primary kinetic isotope effects (1977) (27)
- Mechanism of the chain extension step in the biosynthesis of fatty acids. (1988) (27)
- Organometallic Semiconductors. I. Derivatives of Oximes of 1,5-Diacyl-2,6-dihydroxynaphthalenes (1964) (27)
- 269. New heteroaromatic compounds. Part V. Some 9,10-boroxarophenanthrenes (1960) (27)
- Structure of the oxalate ion (1990) (26)
- AM1 parameters for aluminum (1990) (26)
- A modification of the molecular orbital method: the LCMO method (1949) (26)
- Conversion of benzvalene to benzene (1975) (26)
- 31. Electrophilic substitution. Part I. Preliminary investigations (1956) (26)
- 81. The mechanism of benzidine-type rearrangements, and the rôle of π-electrons in organic chemistry (1946) (26)
- Potential energy surfaces and tunnelling dynamics of some Jahn-Teller active molecules (1985) (26)
- Ground states of molecules. 50. MNDO study of hydroboration and borohydride reduction. Implications concerning cyclic conjugation and pericyclic reactions (1978) (26)
- AM1 calculations for compounds containing germanium (1989) (26)
- New heteroaromatic compounds. XXX. A derivative of 10,9-borathiarophenanthrene (1968) (25)
- Claisen rearrangement of cinnamyl phenyl ether in isotropic and nematic solvents and in a clathrate (1974) (25)
- Aromatic Oxidation by Electron Transfer. III.1 Oxidation of 1- and 2-Methoxynaphthalene by Manganic Acetate2 (1966) (25)
- Molecular order in the nematic mesophases of 4,4'-bi-n-hexyloxyazoxybenzene and its mixtures with 4,4'-dimethoxyazoxybenzene (1967) (25)
- Isomeric .sigma. and .pi. radicals from carboxylic acids and amides (1982) (25)
- Substituent Effects. III.1Acid Dissociation Constants of Substituted 1-Naphthoic Acids and Carbonyl Stretching Frequencies of Their Esters (1962) (25)
- Can desolvation of an ion be the rate-determining step in a reaction? (1985) (25)
- Electrophilic Addition to Olefins. III. The Stereochemistry of Addition of Deuterium Bromide to 1-Phenylpropene (1963) (25)
- MINDO/3 study of the thermal conversion of cyclobutene to 1,3-butadiene (1974) (24)
- Studies in polymerization. I. A method for determining the velocity constants in polymerization reactions and its application to styrene (1948) (24)
- Nature of the transition states in forbidden electrocyclic reactions (1974) (24)
- Ground states of molecules. 61. Relative stabilities of o-, m-, and p-benzyne (1983) (24)
- An AM1 molecular orbital study of α-D-glucopyranose and β-maltose : evaluation and implications (1993) (24)
- New Heteroaromatic Compounds. XXVIII. Preparation and Properties of 10,9-Borazaronaphthalene (1968) (24)
- Gaseous ions. 5. Calculated (MINDO/3) properties of monosubstituted tropylium ions and benzyl cations (1977) (24)
- MNDO study of ozone and its decomposition into (O2 + 0) (1977) (23)
- MINDO/3 study of thermolysis of bicyclobutane. Allowed and stereoselective reaction that is not concerted (1975) (23)
- Substituent effects. XI. Polar and .pi.-electron substituent effects by fluorine-19 nuclear magnetic resonance (1973) (23)
- Stereochemistry of the reactions of secondary cyclopropyl bromides with lithium (1969) (23)
- Pi‐Electron Correlation in the Polyenes (1958) (23)
- New Heteroaromatic Compounds. XVIII.1 Boron-Containing Analogs of Benz[a]anthracene2 (1963) (22)
- A BORON-CONTAINING PURINE ANALOG (1959) (22)
- New Heteroaromatic Compounds. Part VIII. The Reactions of Some Borazarophenanthrenes1 with Methyl- and Phenyllithium (1961) (22)
- Ground states of conjugated molecules. XVII. The l.c.a.o. s.c.f. m.o. treatment of compounds containing nitrogen and oxygen (1970) (22)
- Photoelectron spectra of molecules. Part 5.—Polycyclic aromatic hydrocarbons (1972) (22)
- Ground states of conjugated moleculesVI , Calicene derivatives (1965) (22)
- Ionization Potential of cis‐1,3‐Butadiene (1968) (22)
- Long-range couplings between lone pair electrons and double bonds (1970) (22)
- The molecular orbital theory of conjugated systems: by Lionel Salem. 576 pages, diagrams, 6 × 9 in. New York, W. A. Benjamin, Inc., 1966. Price, $19.75 (1967) (22)
- New Heteroaromatic Compounds. Part X. Grignard Reactions and Hydride Reductions of B-Oxides Derived from 10,9-Borazarophenanthrene and 2,1-Borazaronaphthalene2 (1961) (22)
- Molecular orbital constraint of interaction coordinates. An approximate quadratic potential function (1978) (21)
- AMl studies of E2 reactions. 1. Mechanism and leaving group effects (1990) (21)
- Stable carbocations. CLXII. 1,4-Bicyclo[2.2.2]octyl dication, a novel pseudoaromatic system (1973) (21)
- Substituent Effects. VIII.1 Synthesis of Substituted α- and β-Fluoronaphthalenes2 (1967) (21)
- Possible intervention of triplet states in thermal reactions of hydrocarbons. Rearrangements of cyclobutadiene dimers and analogous compounds (1974) (21)
- Ground States of Molecules. XXXI. MINDO/3 Study of CH2, NH2+, and O2 (1975) (21)
- Stereochemical dependence of lone pair interactions in the photoelectron spectra of nitrogen-phosphorus compounds (1973) (21)
- Mechanism of the vinylcyclopropane rearrangement. Rearrangement of cyclopropylallene and MINDO/3 calculations (1975) (21)
- Ground states of molecules. 43. A MINDO/3 study of the rearrangement of phenylcarbene to cycloheptatrienacarbene (1977) (21)
- A Possible Mechanism for the Formation of Oxiranes in Reactions of Singlet Molecular Oxygen with Olefins (1975) (21)
- UPE studies of conjugation involving Group 5A elements. 1. Phenylphosphines (1981) (21)
- Ground states of molecules. 67. The C6R62+ (benzene dication) system (1984) (21)
- The Formation of Biphenyls from Derivatives of Benzene-1,4-diazooxide. Electrophilic Substitution (1964) (20)
- Substituent effects. XII. Substituent effects by fluorine-19 NMR (1975) (20)
- MINDO/3 study of cyclobutadiene (1975) (20)
- Analytical first derivatives if the energy in MNDO (1978) (20)
- Theoretical study of cyclazines (1969) (20)
- Cryptochemiluminescence in the rearrangements of Dewar benzenes. Requirements for pericyclic reaction to be chemiluminescent (1974) (20)
- The s.p-o. (split-p-orbital) method, II. Further definition and application to acctylene (1961) (20)
- Ground states of conjugated molecules—V: Fused cyclobutadienes (1965) (20)
- MINDO [modified intermediate neglect of differential overlap]/3 study of the factors controlling configurational stability in vinyl and cyclopropyl radicals (1973) (19)
- Insertion reactions of 1S carbon atoms in double bonds (1970) (19)
- Ground states of molecules. 33. MINDO/3 calculations of NMR coupling constants (1977) (19)
- Study of the electronic energy band structure of polyethylene using MINDO/3 (1974) (19)
- New Heteroaromatic Compounds. XV.1 Halogenation of 2-Methyl-2,1-borazaronaphthalene (1961) (19)
- Ground states of molecules. 36. The cyclobutadiene problem and MINDO/3 calculations of molecular vibration frequencies (1977) (19)
- Vibrationally assisted tunnelling (VAT) in a 1,5 hydrogen shift? (1985) (19)
- AM1 studies of E2 reactions. 2. Regioselectivity, stereochemistry, kinetic isotope effects, and competition with SN2 reactions (1990) (19)
- Terminal groups in the nematic and cholesteric phases: a thermodynamic study (1976) (18)
- Barrier to pyramidal inversion of nitrogen in dibenzylmethylamine (1971) (18)
- A study of bonding in some organoaluminium compounds by 27Al nuclear quadrupole resonance spectroscopy (1973) (18)
- 105. A theoretical discussion of o : p ratios and orientation in benzene substitution (1949) (18)
- Is triquinacene homoaromatic? A computational study (1989) (18)
- 676. Colour and constitution. Part II. Aromatic hydrocarbons (1952) (18)
- MINDO/3 comparison of the generalized SCF coupling operator and “half-electron” methods for calculating the energies and geometries of open shell systems (1979) (18)
- The C10H8 potential energy surface: the azulene-to-naphthalene rearrangement (1986) (18)
- Thermal and electrical properties of transition metal complexes and coordination polymers of pyrazine-2,5-dicarboxylic acid (1979) (17)
- Mixed liquid crystals. Part II. The effect of structure on the transition temperatures of mixed liquid crystals (1955) (17)
- Electrophilic Addition to Olefins. II. Addition of Deuterium Halides to Indene; the Mechanism of Addition (1963) (17)
- Inorganic Ring Systems (1982) (17)
- Substituent Effects. V.1,2 Further Evidence Concerning the Nature of the Inductive Effect (1966) (17)
- 61. Electrophilic substitution. Part VIII. The nitration of dibenzofuran and a new method of ultraviolet spectrophotometric analysis of mixtures (1957) (16)
- Ground states of σ-bonded molecules—XIII : 7-Norbornyl, 7-norbornenyl, and 7-norbornadienyl ions and radicals☆ (1971) (16)
- 10-Hydroxy-10,9-boroxarophenanthrene. A Lewis acid (1968) (16)
- Boron-Containing Analogs of Isoquinoline (1962) (16)
- New Heteroaromatic Compounds. Part VI. Novel Heterocyclic Compounds of Phosphorus (1960) (16)
- Nuclear quadrupole resonance spectra of some alkylaluminum derivatives (1971) (16)
- Mechanism of the 1,5-sigmatropic hydrogen shift in 1,3-pentadiene (1988) (16)
- Calculation of photoionization cross sections using ab-initio wavefunctions and the plane wave approximation (1975) (16)
- New Heteroaromatic Compounds. PartXI.1 Friedel-Crafts Acetylation of 10-Methyl- and 10-Hydroxy-10,9-borazarophenanthrene (1961) (16)
- Heteroaromatic Boron Compounds (1964) (16)
- Photosensitization by Vat Dyes (1949) (16)
- 690. Electrophilic substitution. Part V. Competitive nitrations (1956) (15)
- 292. Electrophilic substitution. Part II. The nitration of naphthalene and perylene (1956) (15)
- Studies of chemical problems using quantum mechanical molecular models. Part 72. Stannylenes: an MNDO investigation (1985) (15)
- MO theory as a practical tool for studying chemical reactivity (1971) (15)
- Substituent Effects. II.1a The Preparation of a Series of Substituted 1-Naphthoic Acids (1962) (15)
- Polymerization of Methyl Methacrylate (1946) (15)
- 167. Attempts to find new antimalarials. Part XXI (1944) (15)
- Triplet states of aromatic hydrocarbons (1970) (15)
- Mechanism of the azulene to naphthalene rearrangement (1985) (15)
- MINDO/3 study of nitrogen-14 nuclear quadrupole coupling constants (1975) (15)
- New Heteroaromatic Compounds. XXXII. Properties of 10,9-Borazaronaphthalene and 9-Aza-10-boradecalin (1969) (15)
- Ionization energies of p-quinodimethan and 2,5-dimethyl-p-quinodimethan (1982) (15)
- Rate constant for cyclization/decyclization of phenyl radical (1987) (14)
- GROUND STATES OF MOLECULES. 51. MNDO (MODIFIED NEGLECT OF DIATOMIC OVERLAP) CALCULATIONS OF KINETIC ISOTOPE EFFECTS (1978) (14)
- MINDO [modified intermediate neglect of differential overlap]/3 study of the electronic states of methylene (1974) (14)
- Ground states of .sigma.-bonded molecules. XVI. Rearrangement of methyl isocyanide to acetonitrile (1972) (14)
- Ground states of conjugated molecules. 8. Bridged hydrocarbons and hydrocarbon ions. (1966) (14)
- Synthesis and 19F NMR spectra of fluoroanthracenes, fluoroacenaphthylenes, and fluorofluoranthenes, and a practical synthesis of 7-substituted fluoranthenes☆ (1970) (14)
- Protonation of cyclopropane (1971) (14)
- 626. Electrophilic substitution. Part XII. The nitration of diphenylmethane, fluorene, diphenyl ether, dibenzofuran, diphenylamine, and carbazole; relative reactivities and partial rate factors (1958) (14)
- Ground states of .sigma.-bonded molecules. XI. Conformational analyses by MINDO/2 method (1970) (14)
- The calculation of bond orders, resonance energies, and orbital energies by a simple perturbation method (1954) (13)
- Rates of radical reactions in the liquid phase. (1947) (13)
- An unusually large secondary deuterium isotope effect. Thermal trans-cis isomerization of trans-1-phenylcyclohexene (1987) (13)
- Aspects of organomercury chemistry (1985) (13)
- Photoelectron spectrum of benzyne (1985) (13)
- 396. The tropylium ion. Part I. Synthesis of tropylium and methyltropylium salts (1956) (13)
- Mechanism of the biosynthesis of squalene from farnesyl pyrophosphate (1987) (13)
- New heteroaromatic compounds. XXXIII. 5,1,3,4-Boratriazaroles (1971) (13)
- ANTAGONISM BETWEEN SUBSTITUENTS IN RADICALS (1973) (13)
- On the double proton shift in azophenine (1985) (13)
- A high level ab initio study of corner-protonated cyclopropane (1987) (13)
- A simplified extrapolation procedure for SCF calculations (1978) (13)
- 544. Chemical applications of nuclear quadrupole resonance spectroscopy. Part I. Some chloro-derivatives of nitrogen heterocycles (1958) (13)
- 30. Promoters for the dropwise condensation of steam. Part IV. Discussion of dropwise condensation and testing of compounds (1957) (13)
- 688. Electrophilic substitution. Part III. The nitration of phenanthrene (1956) (13)
- Calculation of the vibrational frequencies of polyethylene and polyethylene-d4 by the MNDO semi-empirical SCF method (1977) (13)
- Use of quantum mechanical models in studies of reaction mechanisms (1988) (13)
- New Heteroaromatic Boron Compounds. XIX.1,2 Water-Soluble Derivatives of 10,9-Borazarophenanthrene and 2,1-Borazaronaphthalene as Potential Agents for Neutron Capture Therapy (1964) (13)
- New Heteroaromatic Compounds. VII. Chloro and Bromo Derivatives of 10-Hydroxy-10,9-borazarophenanthrene (1960) (12)
- Some π-molecular complexes showing no charge transfer spectra formed by p-toluenesulfonic esters (1967) (12)
- Photoelectron Spectrum of Trimethylenemethane Iron Tricarbonyl and a Theoretical Study of Trimethylenemethane (1969) (12)
- Barriers to rotation and nitrogen inversion in hydrazines (1970) (12)
- A MNDO study of the electronic band structure of polyethylene (1977) (12)
- Ground states of molecules: Part 57. Vibration frequencies of boron-containing molecules [1] (1980) (12)
- 548. The rates of solvolysis of certain arylmethyl chlorides, and a simple molecular-orbital treatment of this and similar reactions (1956) (12)
- GROUND STATES OF MOLECULES PART 30, MINDO/3 STUDY OF REACTIONS OF SINGLET ((1)DELTA(G)) OXYGEN WITH CARBON-CARBON DOUBLE BONDS (1975) (12)
- 182. Electrophilic substitution. Part IX. The anomalous nitrations of quinoline (1957) (12)
- On the question of heavy atom tunneling in the 2-norbornyl cation (1986) (12)
- Thermal rearrangements of C10H8 species; benzvalene analogues and the automerization of naphthalene (1986) (12)
- Cyclopropyl participation in the solvolysis of 2-cyclopropylethyl brosylates (1970) (12)
- Ground states of molecules. 63. Reverse cheletropic reactions in polycyclic systems (1983) (12)
- 397. The tropylium ion. Part II. A further synthesis and some reactions of tropylium salts (1956) (12)
- New heteroaromatic compounds—XXXIV: Bisboratriazaroles (1972) (11)
- MNDO study of transient species: the IR spectrum of benzyne (1979) (11)
- Proton nuclear magnetic resonance spectra of arylmethyl systems (1970) (11)
- EXPERIMENTAL AND THEORETICAL INVESTIGATION OF THE MECHANISM OF DEOXYGENATION OF CARBONYL COMPOUNDS BY ATOMIC CARBON (1981) (11)
- Dissociative pathways and molecular vibrations. Compliance constants and minimum energy coordinates for boron trifluoride and sulfur trioxide (1977) (11)
- Ground states of molecules. 60. A MNDO study of conformations of crotyl anion and a diaza analog, of their beryllium hydride derivatives, and of the interconversion of cyclopropyl anion and allyl anion (1982) (11)
- An Ultraviolet Photoelectron Spectroscopic-Molecular Orbital Study of Some Cyclopolyphosphines (1978) (11)
- MINDO/3 calculations of hyperpolarizabilities of fluoromethanes (1976) (11)
- Ground states of molecules. 55. MINDO/3 study of rearrangements of C4H7 radicals (1979) (11)
- Ground states of conjugated molecules. XIII. Basicities of conjugated carbonyl compounds (1969) (11)
- A Photoelectron Spectroscopic Study of Polyphosphines. The Question of pπ:Dπ Bonding (1974) (11)
- Studies in polymerization - III. The polymerization of methyl methacrylate (1949) (10)
- Doubly Charged Ions in the Mass Spectra of Some Organoboron Derivatives1 (1965) (10)
- New Heteroaromatic Compounds. XVII.1 Fluoro Derivatives of 10-Methyl-10,9-borazarophenanthrene2 (1963) (10)
- Vertical ionization potentials of radicals by the MINDo/3 method (1975) (10)
- RESONANCE ENERGIES OF AROMATIC HYDROCARBONS (1964) (10)
- Ground states of molecules. XXIV. MINDO [modified intermediate neglect of differential overlap] /2 study of some reactions of cyclopropylidene (1973) (10)
- On the validity of polarization and correlation additivity in ab initio molecular orbital calculations (1990) (10)
- AM1 calculations for compounds containing mercury (1989) (10)
- Photoelectron spectra of fluorinated benzenes (1967) (10)
- A New Organometallic Semiconductor (1963) (10)
- 185. The thermal decomposition of 3 : 5-dibromobenzene-1 : 4-diazo-oxide (1958) (9)
- 28. Promoters for the dropwise condensation of steam. Part II. Preparation of compounds containing polyfunctional sulphur groups (1957) (9)
- MNDO studies of the didehydrodiazines (1984) (9)
- Centrosymmetric 1,5-naphthyridine derivatives: synthesis, tautomerism, and thermal rearrangements (1978) (9)
- Ground states of σ-bonded molecules—VIII (1969) (9)
- 27 Al nuclear quadrupole resonance spectrum of hexamethyldialuminium (1970) (9)
- Acidity of carboxylic acids: due to delocalization or induction? (1990) (9)
- Photoelectron spectra of molecules. Part VII. Cyclopropylallenes (1976) (9)
- 576. The solvolysis of arylmethyl chlorides. Part II. A molecular-orbital treatment and further experimental evidence of the transition from the limiting to the fully nucleophil-assisted mechanism (1957) (9)
- MNDO calculations for the dehydrocyclooctatetraenes (1985) (9)
- Solvolysis of arylmethyl halides and p-toluenesulfonates (1970) (9)
- A convenient route to 4,4′-dialkoxyazoxybenzenes (1966) (9)
- Applications of quantum mechanical models to chemical problems. 71. A MNDO study of tin radical cations (1985) (8)
- Ground states of conjugated molecules—XIV: Redox potentials of quinones (1969) (8)
- Tritium migration in tritiated anisole (1982) (8)
- Anionic substitution at carbonyl carbon. Implications for the chemistry of ions in solution (1989) (8)
- GROUND STATES OF MOLECULES. 62. MINDO/3 AND MNDO STUDIES OF SOME CHELETROPIC REACTIONS (1983) (8)
- Valence angles and hybridization indices in "sp3 hybridized" AX2Y2 systems (1975) (8)
- 636. The tropylium ion. Part V. Synthesis of cyclopropa[1]-phenanthrene derivatives and attempted formation of the dibenzo[a,c]tropylium cation (1959) (8)
- Ester linkages in the nematic phase: a thermodynamic study (1976) (8)
- CHEMICAL IMPLICATIONS OF Σ CONJUGATION (1984) (8)
- Effect of a mercuric sulfate precolumn on chloro olefin abstraction (1979) (8)
- Detailed potential energy surfaces from MNDO semiempirical molecular orbital theory: Part 1. The interconversion of the 2-fluoroethyl and ethylene fluoronium ions (1979) (8)
- MINDO/3 study of [18]annulene (1974) (8)
- Substituent effects on fluorine-19 chemical shifts in saturated systems (1968) (8)
- GASEOUS IONS. 3. MINDO 3 CALCULATIONS FOR THE REARRANGEMENTS OF SUBSTITUTED BENZYL CATIONS (1977) (8)
- Gaseous ions. 3. MINDO/3 calculations for the rearrangements of substituted benzyl cations (1977) (8)
- Absolute Velocity Constants in the Autoxidation of Tetralin (1949) (8)
- 819. Acid-catalysed rearrangements of alkyl aryl ethers. Part II. Rearrangements in the presence of sulphuric–acetic acid mixtures (1959) (7)
- 168. Attempts to find new antimalarials. Part XXII (1944) (7)
- An MNDO study of the structures, vibrational frequencies, and ionization energies of the first five poly-ynes (1977) (7)
- A MINDO/3 study of the ethylene dication (1986) (7)
- 77. Chemical applications of nuclear quadrupole resonance spectroscopy. Part II. Chloro-derivatives of maleic anhydrides, thiophen, and anilinium salts (1959) (7)
- Calculation of nonlinear optical coefficients for lithium formate monohydrate, using MINDO/3 (1976) (7)
- Quantum Chemistry. Methods and Applications. (1961) (7)
- Determination of the Velocity Constants in the Polymerization of Vinyl Compounds (1946) (7)
- 60. Electrophilic substitution. Part VII. Rates of chlorination of aromatic hydrocarbons (1957) (7)
- Cruciaromaticity in organometallic compounds (1986) (7)
- The photoelectron spectrum of phosphorus pentafluoride (1973) (7)
- 489. Electrophilic substitution. Part X. Nitration of quinoxaline (1957) (7)
- Rates of solvolysis of 2-cyclopropylethyl brosylates (1968) (7)
- MINDO/3 calculations of ESCA chemical shifts (1975) (7)
- UPE studies of conjugation involving Group 5A elements. 2. Substituted tert-butylacetylenes (1981) (7)
- Chlorine NQR spectra of chloronorbornanes and chloronorbornenes (1971) (6)
- 577. The solvolysis of arylmethyl chlorides. Part III. Further demonstration of retardation of solvolysis rates of peri-compounds (1957) (6)
- SPO (Split‐p‐Orbital) Method. IV. Calculations for the (2p)2 State of Helium (1963) (6)
- Studies in polymerization - II. A method for investigating the relation between the molecular weights and intrinsic viscosities of polymers, and its application to polystyrene (1948) (6)
- 258. The structure of ozone (1948) (6)
- Effect of Structure on the Stability of Nematic Mesophases (1974) (6)
- THE CHEMISTRY OF OXAZOLES (1975) (6)
- Aromatic rearrangements in the benzene series—II : The fries rearrangement of 4-biphenylyl biphenyl-4-carboxylate (1970) (6)
- Molecular Photoelectron Spectroscopic Studies of Some Trifluoromethyl-Substituted Phosphines and Chlorophosphines (1975) (6)
- Synthesis of the mononitrophenanthrenes (1955) (6)
- Additions and Corrections - Ground States of Molecules. XXV. MINDO/3. An Improved Version of the MINDO Semiempirical SCF-MO Method. (1975) (5)
- Ground states of molecules. 47. MNDO studies of boron hydrides and boron hydride anions (1978) (5)
- Solvolysis of 2-arylethyl p-toluenesulfonates (1968) (5)
- Correspondence - Structure of the 2-norbornyl cation (1985) (5)
- New Heteroaromatic Compounds. XXIX. The Mechanism of Salt Formation in Some Nitroborazarophenanthrenes (1968) (5)
- The semi-ab initio (SA) approach to chemistry (1993) (5)
- 29. Promoters for the dropwise condensation of steam. Part III. Preparation of silicon and phosphorus compounds (1957) (5)
- THE REACTION OF NITROMETHANE WITH FLUORENONE AND BENZOPHENONE IN POLYPHOSPHORIC ACID (1957) (5)
- MINDO/3 calculations of molecular electric polarizabilities (1974) (5)
- GROUND STATES OF MOLECULES PART 26, MINDO/3 CALCULATIONS FOR HYDROCARBONS (1975) (5)
- The Stereochemistry of the Polar Addition of Hydrogen Bromide to Acenaphthylene (1962) (5)
- Ground states of molecules. 52. A MNDO SCF-MO study of the coordination of beryllium-indenyl and -fluorenyl complexes (1979) (5)
- Structural Chemistry of Boron and Silicon (1986) (5)
- 490. meta-Interactions and inductive effects in heterocyclic systems (1953) (5)
- GROUND STATES OF MOLECULES. 44. MINDO 3 CALCULATIONS OF ABSOLUTE HEAT CAPACITIES AND ENTROPIES OF MOLECULES WITHOUT INTERNAL ROTATIONS (1978) (5)
- STEREOCHEMICAL DEPENDENCE OF LONE PAIR INTERACTIONS IN THE PHOTOELECTRON SPECTRA OF NITROGEN-PHOSPHORUS COMPOUNDS (I) (1973) (5)
- An introduction to modern chemistry (1965) (5)
- AMPAC: A General Program for Chemical Calculations Using Procedures Developed by the Dewar Group (1991) (4)
- GASEOUS IONS. 4. MINDO 3 CALCULATIONS FOR SOME SIMPLE ORGANIC CATIONS AND FOR R THEIR HYDROGEN ELIMINATION REACTIONS (1978) (4)
- corrigendumThe first of a new series of general purpose quantum mechanical molecular models (1993) (4)
- 820. Acid-catalysed rearrangements of alkyl aryl ethers. Part III. Rearrangements in the presence of aluminium bromide; the mechanism of such rearrangements (1959) (4)
- 277. The Orton rearrangement. Part II. The reactions of several substituted N-bromoacylanilides in various media causing rearrangement (1957) (4)
- 12. The tropylium ion. Part III. Oxidation of cyclohepta-2 : 4 : 6-trienecarboxylic acid (1958) (4)
- Frequency Factors in Radical Reactions (1949) (4)
- Fluorene analogues of triphenylmethane dyes; calculation of their light absorption by the molecular-orbital method (1954) (4)
- Partial rate factors in the nitration of 10-methyl-10,9-borazarophenanthrene (1968) (4)
- Ground states of conjugated molecules—VI (1965) (4)
- Electrocyclic ring opening of 1α,4α- and 1α,4β-bicyclo[2.2.0]hexa-2,5-dienes (cis and trans Dewar benzenes): MNDO (modified neglect of diatomic overlap) semiempirical molecular orbital calculations (1977) (4)
- Additions and Corrections - Substituent Effects. VII. The 19F Nuclear Magnetic Resonance Spectra of Substituted 1- and 2-Fluoronaphthalenes (1967) (3)
- MNDO study of ring opening in the succinimidyl radical (1985) (3)
- NATURE OF THE TRANSITION STATES IN ′FORBIDDEN′ ELECTROCYCLIC REACTIONS (1974) (3)
- The crystal and molecular structure of 2‐phenyl‐4,5‐dianilino‐2H‐1,2,3‐triazole; correlation between the asymmetry of the triazole ring and the conformations of the anilino substituents (1977) (3)
- The MNDO potential energy surface and tunnelling dynamics of the cyclobutane radical cation (1985) (3)
- Relationship between the photoelectron spectra and torsional barriers of aminophosphines (1974) (3)
- SAM1; The First of a New Series of General Purpose Quantum Mechanical Molecular Models. (1993) (3)
- Abundant rearrangement ions in the mass spectra of benzeneboronic acid derivatives (1971) (3)
- 576. The role of 3d-electrons in valency states of first-row elements (1953) (3)
- A Reaction Mechanism in the Shock Initiation of Detonation. A Theoretical Study (1981) (3)
- The structure of ozone. (1948) (3)
- Computation of an orbital isomer of cyclobutyne (1994) (3)
- SCF MO calculations for the three monobenzazulenes (1965) (3)
- Interpretation of the nuclear magnetic resonance spectrum of di-(isopropylamino)phenylphosphine sulphide (1969) (3)
- MNDO study of the Claisen rearrangement (1984) (3)
- Ground states of molecules. XXI. Mindo (2) potential surface for ethane (1972) (3)
- 818. Acid-catalysed rearrangements of alkyl aryl ethers. Part I. Rearrangement of butyl phenyl ethers with aluminium chloride (1959) (3)
- Ground states of σ-bonded molecules. Part XII. MINDO/1 studies of inversion barriers, rotational barriers, tautomerism, and hydrogen bonding (1971) (3)
- MINDO 3 STUDY OF THE ADDITION OF SINGLET OXYGEN (1ΔGO2) TO 1,3-BUTADIENE (1977) (3)
- STABLE CARBOCATIONS PART 162, 1,4-BICYCLO(2,2,2)OCTYL DICATION, A NOVEL PSEUDOAROMATIC SYSTEM (1973) (2)
- The transmission of polar effects: the reversed dipolar substituent effect (1968) (2)
- New Heteroaromatic Compounds. XXIV.1 Bromination and Nitration of 4-Methyl-4,3-borazaroisoquinoline (1966) (2)
- MINDO/2′ and MINDO/3 studies of the electrocyclic conversion of Dewar benzene into benzene (1975) (2)
- Tribenzotalarene; an Unusual Polycyclic Organoboron Compound (1962) (2)
- Molecular orbital theory for organic chemists, A. STREITWIESER, JR. Wiley, New York, 1961. xvi + 489 pp. $14.50. (1962) (2)
- GROUND STATES OF MOLECULES PART 25, MINDO/3, AN IMPROVED VERSION OF THE MINDO SEMIEMPIRICAL SCF-MO METHOD (1975) (2)
- The General Kinetics of Co‐Polymerization and an Extension of the Viscosity Method to Determine Velocity Constants (1949) (2)
- QUANTITATIVE SCF MO STUDIES OF REACTION MECHANISMS (1971) (2)
- Ground states of molecules. 64. MNDO Calculations for compounds containing bromine (2)
- The SPO Method; Reply to Dr. J. S. Griffith (1962) (2)
- Mechanism of rearrangement of alkyl phenyl ethers catalysed by aluminium bromide (1972) (2)
- MNDO study of 2,4,6-trithia-1,3,5-tristannaadamantane (1985) (2)
- MINDO/3 Study of the thermal isomerizations of methylbicyclo[2,1,0]pent-2-ene and its 1- and 2- methyl derivatives (1975) (2)
- 5 – CARBON, HYDROGEN AND NITROGEN (1969) (2)
- 518. The Orton rearrangement. Part III. Evidence for the mechanism derived from kinetic studies of o-substituted N-bromoacetanilides (1957) (2)
- Additions and Corrections - New Heteroaromatic Compounds. XXV. Studies of Salt Formation in Boron Oxyacids by11B Nuclear Magnetic Resonance (1967) (2)
- A theoretical study of the HP4 ion (1991) (2)
- The Orton rearrangement. Part I. Preparation and properties of N-bromo- and N-chloro-2 : 6-dimethylacetanilide (1955) (2)
- MNDO study of the reaction of tetramethylstannane with bromine. (1986) (2)
- Approximate LCAO–MO Treatment of Conjugated Polymers (1968) (2)
- Bromination of 1-amino-4-fluoronaphthalene (1966) (1)
- Cosmo- and Geochemistry (1981) (1)
- C-alkylation of 1,5-naphthyridine derivatives by methyl iodide (1977) (1)
- The Rapson triphenylene synthesis and its application to 1 : 2-3 : 4-dibenzophenanthrene (1955) (1)
- Introductory Organic Quantum Chemistry. (1963) (1)
- 866. A further study of the thermal decomposition of 3 : 5-dibromobenzene 1 : 4-diazo-oxide (1958) (1)
- Chemometrics and Species Identification (1987) (1)
- Synthetic Organic Chemistry (1986) (1)
- MNDOC: Modified Neglect of Diatomic Overlap (1981) (1)
- Computer compilation of molecular weights and percentage compositions for organic compounds (1969) (1)
- Radicals in Biochemistry (1983) (1)
- Does chair cyclo-octatetraene exist? (1985) (1)
- Laser Spectroscopy Second, Enlarged Edition (1973) (1)
- 411. A new route to polycyclic benzocinnolines (1963) (1)
- GROUND STATES OF MOLECULES PART 29, MINDO/3 CALCULATIONS OF COMPOUNDS CONTAINING THIRD ROW ELEMENTS (1975) (1)
- An AM1 molecular orbital study of alpha-D-glucopyranose and beta-maltose: evaluation and implications. (1993) (1)
- Quantum theory of molecules and solids. Volume 1, electronic structure of molecules (Slater, John C.) (1963) (1)
- Ground states of molecules. 56. MNDO calculations for molecules containing sulfur (1)
- 200. Acid-catalysed rearrangements of alkyl aryl ethers. Part IV. Rearrangement of alkyl tolyl ethers by aluminium chloride (1960) (1)
- 146. Some derivatives of diphenylguanidine (1944) (1)
- MINDO/3 STUDY OF (CH)5(+) AND (CH)5(-) (1973) (1)
- Dinitroacetylene and Related Compounds (1983) (1)
- GROUND STATES OF MOLECULES. 69. ASPECTS OF ORGANOTIN CHEMISTRY (1985) (0)
- CENTROSYMMETRIC 1,5-NAPHTHYRIDINE DERIVATIVES- SYNTHESIS, TAUTOMERISM, AND THERMAL REARRANGEMENTS (1978) (0)
- Anionic Substitution at Carbonyl Carbon. Implications for the Chemistry of Ions in Solution. (1989) (0)
- VI*. HYPERCONJUGATION VERSUS pn-d,, BONDING IN GROUP IVb COMPOUNDS (1974) (0)
- Rate Constant for Cyclization/Decyclization of the Phenyl Radical. (1987) (0)
- PMO Treatment of Conjugated Systems (1975) (0)
- 10 – CARBON, HYDROGEN, NITROGEN AND PHOSPHORUS (1969) (0)
- Modification of DEWAR-PI to include ring strain (1990) (0)
- Accurate MO Calculations of Chemical Reactivity (1970) (0)
- Erratum: New heteroaromatic compounds. XXV. Studies of salt formation in boron oxyacids by 11B nuclear magnetic resonance (Journal of the American Chemical Society (1967) 89 (2408)) (1967) (0)
- A novel disproportionation of arylboronic acids (1964) (0)
- Erratum: Mechanism of the azulene to naphthalene rearrangement (Journal of the American Chemical Society (1985) 107, (6111)) (1986) (0)
- MINDO/3 STUDY OF (14)N NUCLEAR QUADRUPOLE COUPLING CONSTANTS (1975) (0)
- Physical and Inorganic Chemistry (1983) (0)
- GASEOUS IONS. 5. CALCULATED (MINDO 3) PROPERTIES OF MONOSUBSTITUTED TROPYLIUM M IONS AND BENZYL CATIONS (1978) (0)
- Comparison of single point ab initio energies calculated using 3-21G and AM1 geometries (1989) (0)
- 7 – CARBON, HYDROGEN, IODINE AND NITROGEN (1969) (0)
- 2 – CARBON, HYDROGEN, BROMINE AND OXYGEN (1969) (0)
- 1 – CARBON, HYDROGEN AND BROMINE (1969) (0)
- Light Absorption and Photochemistry (1975) (0)
- 3 – CARBON, HYDROGEN AND FLUORINE (1969) (0)
- GROUND STATES OF MOLECULES PART 27, MINDO/3 CALCULATIONS FOR CHON SPECIES (1975) (0)
- GROUND STATES OF MOLECULES PART 24, MINDO/2 STUDY OF SOME REACTIONS OF CYCLOPROPYLIDENE (1973) (0)
- MINDO/3 STUDY OF THE MULTIPLICITY OF CYCLOPENTADIENATE CATIONS (1974) (0)
- Organoboron Chemistry. (Book Reviews: Boron-Nitrogen Compounds) (1966) (0)
- 7 – CARBON, HYDROGEN AND PHOSPHORUS (1969) (0)
- INVESTIGATION OF INTRAMOLECULAR REARRANGEMENTS AND NATURE OF BARRIERS IN SH 6 AND SF 6 MOLECULES (0)
- MOLECULAR ORBITAL CONSTRAINT OF INTERACTION COORDINATES, MOCIC: AN APPROXIMATE POTENTIAL FUNCTION (1977) (0)
- GROUND STATES OF MOLECULES. 33. MINDO 3 CALCULATIONS OF NMR COUPLING CONSTANTS (1977) (0)
- Alternative view of enzyme reactions ( solvent effects / nucleophilic substitution ) (0)
- THE FORMATION OF BIPHENYLS FROM DERIVATIVES OF BENZENE-1,4-DIAZOOXIDE; ELECTROPHILIC SUBSTITU TION AND THE CARBENE PROBLEM, (1962) (0)
- MINDO/3 STUDY OF THE BISDEHYDROBENZENES (1974) (0)
- 1 – CARBON, HYDROGEN, BROMINE AND NITROGEN (1969) (0)
- Organic Synthesis, Reactions and Mechanisms (1987) (0)
- 8 – CARBON, HYDROGEN, IODINE AND OXYGEN (1969) (0)
- Preparative Organic Chemistry (1976) (0)
- 489. The tropylium ion. Part IV. Conversion of cyclohepta-2,4,6-trienecarboxylic acid into tropylium salts (1959) (0)
- Introduction to MO Theory (1975) (0)
- MINDO/3 STUDY OF THE THERMOLYSIS OF BICYCLOBUTANE. AN ALLOWED AND STEREOSELECTIVE REACTION THAT IS NOT CONCERTED (1975) (0)
- REACTIONS OF DIAZOOXIDES (1960) (0)
- GROUND STATES OF MOLECULES PART 31, MINDO/3 STUDY OF CH2, NH2(+), AND O2 (1975) (0)
- Ground States of Molecules. 52.' A MNDO SCF-MO Study of the Coordination of -1ndenyl and -Fluosenyl Complexes (1979) (0)
- 6 – CARBON, HYDROGEN, FLUORINE AND OXYGEN (1969) (0)
- 9 – CARBON, HYDROGEN, NITROGEN AND OXYGEN (1969) (0)
- Reactions of Transient Ions (1975) (0)
- ISOMERIC Σ AND Π RADICALS FROM CARBOXYLIC ACIDS AND AMIDES (1982) (0)
- Photochemistry and Organic Synthesis (1985) (0)
- A STUDY OF THE INTERACTIONS BETWEEN THE DOUBLE BONDS IN UNSATURATED KETONES (1976) (0)
- 4 – CARBON, HYDROGEN, CHLORINE AND OXYGEN (1969) (0)
- GROUND STATES OF MOLECULES PART 28, MINDO/3 CALCULATIONS FOR COMPOUNDS CONTAINING CARBON HYDROGEN, FLUORINE, AND CHLORINE (1975) (0)
- 4 – CARBON, HYDROGEN AND IODINE (1969) (0)
- 10-Methyl-10,9-Borazarophenanthrene (2003) (0)
- Synthetic and Structural Problems (1982) (0)
- 3 – CARBON, HYDROGEN, CHLORINE AND NITROGEN (1969) (0)
- MINDO/2 calculations of nuclear quadrupole coupling constants of the chlorobenzenes (1971) (0)
- MINDO/2 Treatment of Species Present in Carbon Vapor (1970) (0)
- In Memory of H. L. Meerwein (1979) (0)
- THE CONVERSION OF BENZVALENE TO BENZENE (1975) (0)
- Organoboron Chemistry: Boron-Nitrogen Compounds . By Kurt Niedenzu and John W. Dawson. Springer, Berlin; Academic Press, New York, 1965. 184 pp., $6.75. (1966) (0)
- Prediction of properties and behavior of materials (1974) (0)
- Mechanism of the Azulene to Naphthalene Rearrangement (MNDO-Berechnung). (1986) (0)
- A MINDO/3 STUDY OF THE FACTORS CONTROLLING CONFIGURATIONAL STABILITY IN VINYL AND CYCLOPROPYL RADICALS (1973) (0)
- Mechanism of the Claisen Rearrangement of Allyl Vinyl Ethers. (1989) (0)
- GROUND STATES OF MOLECULES. 43. A MINDO 3 STUDY OF THE REARRANGEMENT OF PHENYLCARBENE TO CYCLOHEPTATRIENACARBENE (1977) (0)
- SUBSTITUENT EFFECTS PART 12, SUBSTITUENT EFFECTS BY (19)F NMR (1975) (0)
- MINDO/3 STUDY OF THE ELECTRONIC STATES OF METHYLENE (1974) (0)
- HYDROGEN BONDING IN THE MINDO 3 APPROXIMATION (1978) (0)
- Syntheses of Natural Products (1980) (0)
- Aromaticity in polycyclic annulenes (1969) (0)
- Oscillations in Chemical Reactions (1983) (0)
- GROUND STATES OF MOLECULES. 34. MINDO 3 CALCULATIONS FOR NONCLASSICAL IONS (1977) (0)
- Evaluation of AM1 Calculated Proton Affinities and Deprotonation Enthalpies. (1987) (0)
- Ground States of Molecules. Part 60. A MNDO Study of Conformations of Crotyl Anion and a Diaza Analogue, of Their BeH Derivatives, and of the Interconversion of Cyclopropyl Anion and Allyl Anion. (1982) (0)
- Organolithıum Compounds/ Solvated Electrons (1986) (0)
- SUBSTITUENT EFFECTS PART 11, POLAR AND PI-ELECTRON SUBSTITUENT EFFECTS BY (19)F NUCLEAR MAGNETIC RESONANCE (1974) (0)
- POSSIBLE INTERVENTION OF TRIPLET STATES IN THERMAL REACTIONS OF HYDROCARBONS, A STUDY OF THE REARRANGEMENTS OF CYCLOBUTADIENE DIMERS AND ANALOGOUS COMPOUNDS (1975) (0)
- Is Triquinacene Homoaromatic? A Computational Study. (1989) (0)
- Thermal and electrical properties of organometallic coordination polymers based on centrosymmetric 1,5-naphthyridine derivatives (1980) (0)
- Use of Quantum-Mechanical Models in Studies of Reaction Mechanisms (1989) (0)
- A PHOTOELECTRON SPECTROSCOPIC STUDY OF POLYPHOSPHINES, THE QUESTION OF P(PI) TO D(PI) BONDING (1974) (0)
- PHOTOELECTRON SPECTRA OF MOLECULES PART 6, HYPERCONJUGATION VERSUS P PI-D PI BONDING IN GROUP IVB COMPOUNDS (1975) (0)
- QUASI-RELATIVISTIC STUDY OF ELECTRONIC STRUCTURE OF URANIUM TETRAFLUORIDE (2004) (0)
- CRYPTOCHEMILUMINESCENCE IN THE REARRANGEMENTS OF DEWAR BENZENES, THE REQUIREMENTS FOR PERICYCLIC REACTIONS TO BE CHEMILUMINESCENT (1975) (0)
- 6 – CARBON, HYDROGEN AND OXYGEN (1969) (0)
- A STUDY OF BONDING IN SOME ORGANOALUMINIUM COMPOUNDS (I)-(III) BY (27)AL NUCLEAR QUADRUPOLE RESONANCE SPECTROSCOPY (1974) (0)
- 11 – CARBON, HYDROGEN, OXYGEN AND PHOSPHORUS (1969) (0)
- 2 – CARBON, HYDROGEN AND CHLORINE (1969) (0)
- Response : Quantum Organic Chemistry: An Alternative View (1975) (0)
- 5 – CARBON, HYDROGEN, FLUORINE AND NITROGEN (1969) (0)
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