Karplus dependence of spin–spin coupling constants revisited theoretically. Part 1: second-order double perturbation theory

Physical Chemistry Chemical Physics ◽

10.1039/c3cp52640b ◽

2013 ◽

Vol 15 (41) ◽

pp. 18195 ◽

Cited By ~ 4

Author(s):

Irina L. Rusakova ◽

Leonid B. Krivdin

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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An investigation of self-consistent field perturbation theory applied to the calculation of nuclear spin-spin coupling constants

Molecular Physics ◽

10.1080/00268977800100321 ◽

1978 ◽

Vol 35 (2) ◽

pp. 427-443 ◽

Cited By ~ 74

Author(s):

M.F. Guest ◽

V.R. Saunders ◽

R.E. Overill

Keyword(s):

Perturbation Theory ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Field Perturbation ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Convergence of the perturbation theory expansion for spin-spin coupling constants

Theoretica Chimica Acta ◽

10.1007/bf00526456 ◽

1970 ◽

Vol 18 (4) ◽

pp. 385-388 ◽

Cited By ~ 11

Author(s):

Waldemar Adam ◽

Alec Grimison ◽

Phillip A. Sprangle

Keyword(s):

Perturbation Theory ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Correlated calculations of indirect nuclear spin-spin coupling constants using second-order polarization propagator approximations: SOPPA and SOPPA(CCSD)

Theoretical Chemistry Accounts ◽

10.1007/s002140050388 ◽

1998 ◽

Vol 100 (5-6) ◽

pp. 275-284 ◽

Cited By ~ 224

Author(s):

Thomas Enevoldsen ◽

Jens Oddershede ◽

Stephan P. A. Sauer

Keyword(s):

Nuclear Spin ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Polarization Propagator ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Coupled hartree-fock and second order polarization propagator calculations of indirect nuclear spin-spin coupling constants for diatomic molecules

Chemical Physics ◽

10.1016/0301-0104(77)85154-9 ◽

1977 ◽

Vol 25 (3) ◽

pp. 451-458 ◽

Cited By ~ 34

Author(s):

Jens Oddershede ◽

Poul Jørgensen ◽

Nelson H.F. Beebe

Keyword(s):

Nuclear Spin ◽

Diatomic Molecules ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Polarization Propagator ◽

Hartree Fock ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Valence bond calculation of nuclear spin-spin coupling constants. 2. Coupled valence bond perturbation theory

The Journal of Physical Chemistry ◽

10.1021/j100474a022 ◽

1979 ◽

Vol 83 (11) ◽

pp. 1470-1472 ◽

Cited By ~ 5

Author(s):

Bernard. Kirtman ◽

Kathryn Barr. Kirtley

Keyword(s):

Perturbation Theory ◽

Nuclear Spin ◽

Valence Bond ◽

Coupling Constants ◽

Spin Coupling ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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A Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM−CCSD) Spin−Spin Coupling Constants for Selected Singly Bonded Molecules, and the Hydrides NH3, H2O, and HF and Their Protonated and Deprotonated Ions and Hydrogen-Bonded Complexes

Journal of Chemical Theory and Computation ◽

10.1021/ct800111j ◽

2008 ◽

Vol 4 (6) ◽

pp. 967-973 ◽

Cited By ~ 38

Author(s):

Janet E. Del Bene ◽

Ibon Alkorta ◽

José Elguero

Keyword(s):

Equation Of Motion ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Systematic Comparison ◽

Polarization Propagator ◽

Spin Coupling Constants ◽

Spin Spin Coupling ◽

Bonded Complexes

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Second-order polarization propagator calculations of nuclear spin-spin coupling constants for some molecules with multiple bonds

Chemical Physics Letters ◽

10.1016/0009-2614(86)80264-0 ◽

1986 ◽

Vol 127 (3) ◽

pp. 236-241 ◽

Cited By ~ 21

Author(s):

Gustavo E. Scuseria

Keyword(s):

Nuclear Spin ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Multiple Bonds ◽

Polarization Propagator ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Calculation of nuclear spin-spin coupling constants by SCF perturbation theory with MINDO/3 approximation

Theoretica Chimica Acta ◽

10.1007/bf00632192 ◽

1978 ◽

Vol 50 (3) ◽

pp. 211-221 ◽

Cited By ~ 6

Author(s):

Prabhat K. K. Pandey ◽

P. Chandra

Keyword(s):

Perturbation Theory ◽

Nuclear Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Scf Perturbation Theory ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Systematic Comparison of Second-Order Polarization Propagator Approximation (SOPPA) and Equation-of-Motion Coupled Cluster Singles and Doubles (EOM-CCSD) Spin−Spin Coupling Constants for Molecules with C, N, and O Double and Triple Bonds and Selected F-Substituted Derivatives

Journal of Chemical Theory and Computation ◽

10.1021/ct800321b ◽

2008 ◽

Vol 5 (1) ◽

pp. 208-216 ◽

Cited By ~ 31

Author(s):

Janet E. Del Bene ◽

Ibon Alkorta ◽

José Elguero

Keyword(s):

Equation Of Motion ◽

Second Order ◽

Coupling Constants ◽

Spin Coupling ◽

Coupled Cluster ◽

Systematic Comparison ◽

Polarization Propagator ◽

Triple Bonds ◽

Spin Coupling Constants ◽

Spin Spin Coupling

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Carbon-13, proton spin–spin coupling constants in some 4-substituted isothiazoles and related heterocyclics

Canadian Journal of Chemistry ◽

10.1139/v77-088 ◽

1977 ◽

Vol 55 (4) ◽

pp. 619-624 ◽

Cited By ~ 14

Author(s):

Roderick E. Wasylishen ◽

Harold M. Hutton

Keyword(s):

Perturbation Theory ◽

Nuclear Spin ◽

Proton Spin ◽

Coupling Constants ◽

Spin Coupling ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Spin Coupling Constants ◽

Semi Empirical ◽

Spin Spin Coupling

Carbon-13, proton nuclear spin–spin coupling constants have been measured for a number of 4-substituted isothiazoles. The observed values are compared with those measured in other heterocyclic systems and those calculated in the parent and related heterocyclics using finite perturbation theory and semi-empirical molecular orbital theory at the CNDO/2 and INDO levels of approximation.

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