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INDO calculations of the solvent dependence of some spin–spin couplings of fluorocarbons

✍ Scribed by S. N. Shargi; G. A. Webb

Publisher
John Wiley and Sons
Year
1982
Tongue
English
Weight
238 KB
Volume
19
Category
Article
ISSN
0749-1581

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✦ Synopsis

Abstract

The results of some SCPT and SOS calculations of ^1^J(CH), ^1^J(FC), ^2^J(FH), ^3^J(FH), ^3^J(FF) and ^1^J(CC) in a variety of solvents are reported. The calculations employ the solvaton model and INDO parameters. In almost all cases the coupling is predicted to increase as the dielectric constant of the solvent increases, the exception being ^3^J(FH)cis in trifluoroethylene which is supported by experimental results.

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