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Some calculations of solvent effects on one bond NC spin–spin couplings

✍ Scribed by S. N. Shargi; G. A. Webb

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

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✦ Synopsis

Abstract

The solvaton model, incorporating INDO parameters and commonly encountered perturbation procedures, is employed to obtain the variation of ^1^J(N≡C) as a function of the dielectric of the medium (ϵ) for some cyanides and isocyanides. In all cases considered ^1^J(N≡C) is predicted to become increasingly negative as ϵ increases. Changes of up to 2 Hz in ^1^J(N≡C) are expected, with the isocyanides being more sensitive than the cyanides to a change in ϵ.

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