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A note on the calculations of spin–spin coupling constants involving carbon

✍ Scribed by Tun Khin; G. A. Webb

Publisher
John Wiley and Sons
Year
1980
Tongue
English
Weight
285 KB
Volume
13
Category
Article
ISSN
0749-1581

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✦ Synopsis

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.

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