Self‐Consistent Molecular Orbital Methods. XI. Molecular Orbital Theory of NMR Chemical Shifts

The Journal of Chemical Physics ◽

10.1063/1.1674657 ◽

1971 ◽

Vol 54 (10) ◽

pp. 4186-4193 ◽

Author(s):

R. Ditchfield ◽

D. P. Miller ◽

J. A. Pople

Keyword(s):

Molecular Orbital ◽

Chemical Shifts ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Nmr Chemical Shifts ◽

Self Consistent

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How77Se NMR Chemical Shifts Originate from Pre-α, α, β, and γ Effects: Interpretation Based on Molecular Orbital Theory

Chemistry - A European Journal ◽

10.1002/chem.200601792 ◽

2007 ◽

Vol 13 (18) ◽

pp. 5282-5293 ◽

Author(s):

Waro Nakanishi ◽

Satoko Hayashi ◽

Masahiko Hada

Keyword(s):

Molecular Orbital ◽

Chemical Shifts ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Nmr Chemical Shifts

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On the relativistic molecular orbital theory of diamagnetism and NMR chemical shifts

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(83)80193-6 ◽

1983 ◽

Vol 104 (3-4) ◽

pp. 439-444 ◽

Author(s):

Z.C. Zhang ◽

G.A. Webb

Keyword(s):

Molecular Orbital ◽

Chemical Shifts ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Nmr Chemical Shifts

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Molecular orbital theory of carbon NMR chemical shifts

Chemical Physics Letters ◽

10.1016/0009-2614(70)85229-0 ◽

1970 ◽

Vol 6 (6) ◽

pp. 573-575 ◽

Author(s):

R. Ditchfield ◽

D.P. Miller ◽

J.A. Pople

Keyword(s):

Molecular Orbital ◽

Chemical Shifts ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Nmr Chemical Shifts

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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 ◽

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 ◽

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 ◽

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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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 ◽

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 ◽

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Extension of Density Functional Theory to Nuclear Orbital plus Molecular Orbital Theory: Self-Consistent Field Calculations with the Colle–Salvetti Electron–Nucleus Correlation Functional

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.82.1133 ◽

2009 ◽

Vol 82 (9) ◽

pp. 1133-1139 ◽

Author(s):

Yutaka Imamura ◽

Yasuhiro Tsukamoto ◽

Hiroyoshi Kiryu ◽

Hiromi Nakai

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Molecular‐Orbital Theory for Infinite Systems: Self‐Consistent Field Perturbation Treatment of Hydrogen‐Bonded Molecules

The Journal of Chemical Physics ◽

10.1063/1.1676657 ◽

1971 ◽

Vol 55 (8) ◽

pp. 3743-3751 ◽

Author(s):

J. Bacon ◽

F. P. Santry

Keyword(s):

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Field Perturbation ◽

Infinite Systems ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Hydrogen Bonded

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Self‐Consistent‐Field Molecular Orbital Theory of the Chemical Bond. I. Formal Theory

The Journal of Chemical Physics ◽

10.1063/1.1672211 ◽

1969 ◽

Vol 51 (4) ◽

pp. 1559-1566 ◽

Author(s):

David Peters

Keyword(s):

Chemical Bond ◽

Molecular Orbital ◽

Formal Theory ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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