Study of Electronic Structure of Molecules. IX. Remarks on the Cyano Group

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Abstract
We have attempted to characterize the cyano and the isocyano groups by stressing their analogy to the CN− radical. Some cyano compounds (like vinyl isocyanide, methyl cyanide, and methyl isocyanide) have been investigated by performing SCF computations. In addition R–CN and CN–R compounds have been simulated by perturbing the CN− with positive or negative point charges. The simulation reveals that classical electrostatic perturbation by point charges induces a two‐way charge transfer, characteristic of R–CN or NC–R compound computed in the SCF approximation. In addition, the analysis of dipole moment for the point‐charge perturbed CN− gives results which explain the high dipole moment present in many R–CN or CN–R compounds.

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