Self‐Consistent Perturbation Theory of Nuclear Spin‐Coupling Constants: Application to Couplings Involving Carbon and Fluorine

1971 ◽  
Vol 55 (2) ◽  
pp. 950-963 ◽  
Author(s):  
A. C. Blizzard ◽  
D. P. Santry
Keyword(s):  
Perturbation Theory ◽  
Nuclear Spin ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Self Consistent ◽  
Spin Coupling Constants

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

1977 ◽  
Vol 55 (4) ◽  
pp. 619-624 ◽  
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.

On the d-Orbital Influence in INDO Calculations of NMR and ESR Parameters of Sulphur Heterocyclics

1973 ◽  
Vol 28 (12) ◽  
pp. 1951-1953 ◽  
Author(s):  
V. Galasso
Keyword(s):  
Nuclear Spin ◽  
Hyperfine Coupling ◽  
The Self ◽  
Coupling Constants ◽  
Spin Coupling ◽  
Indo Method ◽  
Hyperfine Coupling Constants ◽  
Self Consistent ◽  
Indo Calculations ◽  
Spin Coupling Constants

Comparative calculations by the self-consistent perturbed INDO method on thiophene and by the unrestricted HF INDO method on the 2-thenyl radical show that satisfactory reproduction of nuclear spin coupling constants and hyperfine coupling constants for sulphur heterocyclics can be obtained by considering the sp interaction only.

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