Molecular orbital theory of the electronic structure of organic compounds. XIV. Equilibrium geometries and energies of low-lying excited states

R. Ditchfield; J. Del Bene; J. A. Pople

doi:10.1021/ja00769a002

Molecular orbital theory of the electronic structure of organic compounds. XIV. Equilibrium geometries and energies of low-lying excited states

Journal of the American Chemical Society ◽

10.1021/ja00769a002 ◽

1972 ◽

Vol 94 (14) ◽

pp. 4806-4811 ◽

Cited By ~ 38

Author(s):

R. Ditchfield ◽

J. Del Bene ◽

J. A. Pople

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Excited States ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Equilibrium Geometries

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ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS PART 24, GEOMETRIES AND ENERGIES OF SMALL BORON COMPOUNDS, COMPARISONS WITH CARBOCATIONS

Chemischer Informationsdienst ◽

10.1002/chin.197534295 ◽

1975 ◽

Vol 6 (34) ◽

pp. no-no

Author(s):

J. D. DILL ◽

PAUL VON R. SCHLEYER ◽

J. A. POPLE

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Boron Compounds

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Molecular orbital theory of the electronic structure of organic compounds. XI. Geometries and energies of C3H7+cations

Journal of the American Chemical Society ◽

10.1021/ja00757a001 ◽

1972 ◽

Vol 94 (2) ◽

pp. 311-321 ◽

Cited By ~ 77

Author(s):

L. Radom ◽

J. A. Pople ◽

V. Buss ◽

P. v. R. Schleyer

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory

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ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS. 28. EOMETRIES AND ENERGIES OF SINGLET AND TRIPLET STATES OF THE C3 2 HYDROCARBONS

Chemischer Informationsdienst ◽

10.1002/chin.197641080 ◽

1976 ◽

Vol 7 (41) ◽

pp. no-no

Author(s):

W. J. HEHRE ◽

J. A. POPLE ◽

W. A. LATHAN ◽

L. RADOM ◽

E. WASSERMAN ◽

...

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Triplet States ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Singlet And Triplet States

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Molecular orbital theory of the electronic structure of organic compounds. 28. Geometries and energies of singlet and triplet states of the C3H2 hydrocarbons

Journal of the American Chemical Society ◽

10.1021/ja00431a005 ◽

1976 ◽

Vol 98 (15) ◽

pp. 4378-4383 ◽

Cited By ~ 81

Author(s):

W. J. Hehre ◽

J. A. Pople ◽

W. A. Lathan ◽

L. Radom ◽

E. Wasserman ◽

...

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Triplet States ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Singlet And Triplet States

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ChemInform Abstract: MOLECULAR ORBITAL THEORY OF THE ELECTRONIC STRUCTURE OF ORGANIC COMPOUNDS. 25. ONFORMATIONS OF METHYL- AND FLUORO-SUBSTITUTED CYCLOPENTANES A D CYCLOHEXANES

Chemischer Informationsdienst ◽

10.1002/chin.197705067 ◽

1977 ◽

Vol 8 (5) ◽

pp. no-no

Author(s):

D. CREMER ◽

J. S. BINKLEY ◽

J. A. POPLE

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory

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Molecular orbital theory of the electronic structure of organic compounds. XII. Conformations, stabilities, and charge distributions in monosubstituted benzenes

Journal of the American Chemical Society ◽

10.1021/ja00760a011 ◽

1972 ◽

Vol 94 (5) ◽

pp. 1496-1504 ◽

Cited By ~ 259

Author(s):

Warren J. Hehre ◽

Leo Radom ◽

John A. Pople

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Charge Distributions ◽

Monosubstituted Benzenes

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Molecular orbital theory of the electronic structure of organic compounds. X. Systematic study of geometries and energies of AHn molecules and cations

Journal of the American Chemical Society ◽

10.1021/ja00753a007 ◽

1971 ◽

Vol 93 (24) ◽

pp. 6377-6387 ◽

Cited By ~ 419

Author(s):

W. A. Lathan ◽

W. J. Hehre ◽

L. A. Curtiss ◽

J. A. Pople

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Systematic Study ◽

Molecular Orbital Theory ◽

Orbital Theory

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Molecular orbital theory of the electronic structure of organic compounds. XXVI. Geometries, energies and polarities of C4 hydrocarbons

Journal of the American Chemical Society ◽

10.1021/ja00857a002 ◽

1975 ◽

Vol 97 (24) ◽

pp. 6941-6955 ◽

Cited By ~ 166

Author(s):

Warren J. Hehre ◽

John A. Pople

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory

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Molecular orbital theory of the electronic structure of organic compounds. XXIII. Pseudorotation in saturated five-membered ring compounds

Journal of the American Chemical Society ◽

10.1021/ja00839a012 ◽

1975 ◽

Vol 97 (6) ◽

pp. 1358-1367 ◽

Cited By ~ 162

Author(s):

D. Cremer ◽

J. A. Pople

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Membered Ring ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Ring Compounds

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Molecular orbital theory of the electronic structure of organic compounds. XX. Protonated cyclopropane cations with a polarized basis set

Journal of the American Chemical Society ◽

10.1021/ja00809a055 ◽

1974 ◽

Vol 96 (2) ◽

pp. 599-601 ◽

Cited By ~ 55

Author(s):

P. C. Hariharan ◽

L. Radom ◽

J. A. Pople ◽

P. V. R. Schleyer

Keyword(s):

Electronic Structure ◽

Organic Compounds ◽

Molecular Orbital ◽

Basis Set ◽

Molecular Orbital Theory ◽

Orbital Theory

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