Cyanide–Isocyanide isomerization in the structural isomers of cyanogen isocyanate

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Abstract
The cyanide‐isocyanide isomerization has been studied with ab initio calculations in an STO‐3G basis as applied to NCNCO, NCCNO, NCOCN, and NCONC, and the corresponding isocyanides. Geometry optimization has been performed on these cyanides, their isocyanides, and their hypothetical transition states. The energies of isomerization were calculated to be 42.2, 29.8, 44.6, and 41.4 kcal/mol, respectively, while the energy barriers were found as 84.3, 67.5, 107.9, and 106.8 kcal/mol. Overlap populations and atomic charges were employed to provide simple correlations of the results.