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A theoretical interpretation of 13C screening data in unsaturated molecules

✍ Scribed by M. Jallali-Heravi; G. A. Webb

Publisher: John Wiley and Sons
Year: 1978
Tongue: English
Weight: 306 KB
Volume: 11
Category: Article
ISSN: 0749-1581
DOI: 10.1002/mrc.1270110109

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✦ Synopsis

Abstract

Carbon‐13 screening constants are calculated within the INDO/S level of approximation to Pople's model. Satisfactory agreement is obtained in most cases between the calculated and observed screening results. An analysis of the contributions of the π → σ*, σ → π* and σ → σ* transitions to the paramagnetic term shows that a linear relationship between ^13^C chemical shifts and the lowest energy transition is not present. The average excitation energies are found to vary appreciably among the molecules studied.

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