✦ LIBER ✦

Calculation of some 13C nuclear screening constants

✍ Scribed by K. A. K. Ebraheem; G. A. Webb

Publisher: John Wiley and Sons
Year: 1977
Tongue: English
Weight: 499 KB
Volume: 9
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1270090502

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✦ Synopsis

Abstract

^13^C screening constants and their anisotropies are calculated within the CNDO/S framework by using gauge dependent atomic orbitals in the molecular orbital description. The calculations include the excited singlet states which are mixed with the ground state by an external magnetic field. Reasonable agreement with available experimental data is obtained in most cases. Comparisons with some ab initio results are also made.

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