Some calculations of solvent effects on one bond NC spin–spin couplings

Abstract

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