Premium
A note on the calculations of spin–spin coupling constants involving carbon
Author(s) -
Khin Tun,
Webb G. A.
Publication year - 1980
Publication title -
organic magnetic resonance
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0030-4921
DOI - 10.1002/mrc.1270130218
Subject(s) - coupling constant , perturbation (astronomy) , perturbation theory (quantum mechanics) , spin (aerodynamics) , physics , chemistry , atomic physics , quantum mechanics , thermodynamics
Abstract Sum‐over‐states perturbation and self‐consistent perturbation calculations of n J (CC) using standard INDO parameters are discussed. Calculated values of 1 J (OC) for acetone are reported. In general it seems that the sum‐over‐states calculations are the more reliable. The importance of including non‐contact contributions in the calculation of couplings between carbon and nuclei with larger values of 〈 r −3 〉 is stressed.