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A theoretical study of solvent effects on the 13C chemical shifts of some polar molecules

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

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

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✦ Synopsis

Abstract

Calculations of the dependence of ^13^C chemical shifts on the dielectric constant, ϵ, of the medium are reported using the INDO/S parameterized version of Pople's method together with the solvaton model. Satisfactory agreement with the available experimental data is obtained. The rather sensitive dependence of chemical shift upon ϵ suggests that polar solute—solvent interactions in aprotic media should be taken into account when considering ^13^C chemical shifts.

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