Approximate self-consistent molecular orbital theory of nuclear spin coupling. II. Fermi contact contributions to coupling between carbon and directly bonded atoms

G. E. Maciel; J. W. McIver; N. S. Ostlund; J. A. Pople

doi:10.1021/ja00704a002

Approximate self-consistent molecular orbital theory of nuclear spin coupling. II. Fermi contact contributions to coupling between carbon and directly bonded atoms

Journal of the American Chemical Society ◽

10.1021/ja00704a002 ◽

1970 ◽

Vol 92 (1) ◽

pp. 11-18 ◽

Cited By ~ 97

Author(s):

G. E. Maciel ◽

J. W. McIver ◽

N. S. Ostlund ◽

J. A. Pople

Keyword(s):

Molecular Orbital ◽

Nuclear Spin ◽

Spin Coupling ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Self Consistent ◽

Fermi Contact

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Approximate self-consistent molecular orbital theory of nuclear spin coupling. III. Geminal proton-proton coupling constants

Journal of the American Chemical Society ◽

10.1021/ja00717a001 ◽

1970 ◽

Vol 92 (14) ◽

pp. 4151-4157 ◽

Cited By ~ 65

Author(s):

Gary E. Maciel ◽

J. W. McIver ◽

N. S. Ostlund ◽

J. A. Pople

Keyword(s):

Molecular Orbital ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Proton Proton ◽

Proton Coupling ◽

Geminal Proton ◽

Self Consistent

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Approximate self-consistent molecular orbital theory of nuclear spin coupling. V. Proton-proton coupling constants in substituted benzenes

Journal of the American Chemical Society ◽

10.1021/ja00718a002 ◽

1970 ◽

Vol 92 (15) ◽

pp. 4506-4512 ◽

Cited By ~ 23

Author(s):

Gary E. Maciel ◽

J. W. McIver ◽

N. S. Ostlund ◽

J. A. Pople

Keyword(s):

Molecular Orbital ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Substituted Benzenes ◽

Proton Proton ◽

Proton Coupling ◽

Self Consistent

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Approximate self-consistent molecular orbital theory of nuclear spin coupling. I. Directly bonded carbon-hydrogen coupling constants

Journal of the American Chemical Society ◽

10.1021/ja00704a001 ◽

1970 ◽

Vol 92 (1) ◽

pp. 1-11 ◽

Cited By ~ 152

Author(s):

G. E. Maciel ◽

J. W. McIver ◽

N. S. Ostlund ◽

J. A. Pople

Keyword(s):

Molecular Orbital ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Self Consistent

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Approximate self-consistent molecular orbital theory of nuclear spin coupling. IV. Vicinal proton-proton coupling constants in substituted ethanes and ethylenes and related compounds

Journal of the American Chemical Society ◽

10.1021/ja00718a001 ◽

1970 ◽

Vol 92 (15) ◽

pp. 4497-4506 ◽

Cited By ~ 57

Author(s):

Gary E. Maciel ◽

J. W. McIver ◽

N. S. Ostlund ◽

J. A. Pople

Keyword(s):

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Proton Proton ◽

Proton Coupling ◽

Self Consistent ◽

Vicinal Proton ◽

Related Compounds

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Molecular orbital theory of nuclear spin coupling constants

Molecular Physics ◽

10.1080/00268976400100011 ◽

1964 ◽

Vol 8 (1) ◽

pp. 1-18 ◽

Cited By ~ 509

Author(s):

J.A. Pople ◽

D.P. Santry

Keyword(s):

Molecular Orbital ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Spin Coupling Constants

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Molecular orbital theory of nuclear spin-coupling constants: implications for fluorine couplings

Journal of the Chemical Society D Chemical Communications ◽

10.1039/c29700000087 ◽

1970 ◽

pp. 87 ◽

Cited By ~ 28

Author(s):

A. C. Blizzard ◽

D. P. Santry

Keyword(s):

Molecular Orbital ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Spin Coupling Constants

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Molecular orbital theory of carbon–fluorine nuclear spin coupling constants: application to fluorinated methanes

Journal of the Chemical Society D Chemical Communications ◽

10.1039/c29700001085 ◽

1970 ◽

Vol 0 (17) ◽

pp. 1085-1086 ◽

Cited By ~ 17

Author(s):

A. C. Blizzard ◽

D. P. Santry

Keyword(s):

Molecular Orbital ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Spin Coupling Constants

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Approximate Self‐Consistent Molecular‐Orbital Theory. VI. INDO Calculated Equilibrium Geometries

The Journal of Chemical Physics ◽

10.1063/1.1669925 ◽

1968 ◽

Vol 49 (10) ◽

pp. 4643-4650 ◽

Cited By ~ 106

Author(s):

M. S. Gordon ◽

J. A. Pople

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Self Consistent ◽

Equilibrium Geometries ◽

Calculated Equilibrium

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Approximate Self-Consistent Molecular Orbital Theory II. CNDO-MO Calculation of Methane Chlorine Derivatives

Journal of the Chinese Chemical Society ◽

10.1002/jccs.197500026 ◽

1975 ◽

Vol 22 (3) ◽

pp. 215-223 ◽

Cited By ~ 3

Author(s):

S. C. Chen ◽

Cheng Chen

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Mo Calculation ◽

Self Consistent

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A test of the bay-region mechanism in carcinogenesis for monomethyl benz[a]anthracenes in a self-consistent-field molecular orbital theory

Mutation Research Letters ◽

10.1016/0165-7992(86)90136-3 ◽

1986 ◽

Vol 175 (1) ◽

pp. 1-4 ◽

Cited By ~ 1

Author(s):

Rabi Majumdar ◽

Ashoke R. Thakur ◽

Satish C. Mathur ◽

Keya Roy ◽

Ramadhar Singh

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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