A theoretical study of the HCN ⇋ HNC isomerization and of the Cyano- and isocyanoborohydride ions

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The ab initio LCAOMOSCF calculation has been used to investigate the HCN⇋2HNC isomerization. It is shown that either intramolecular or intermolecular mechanisms are possible, although a different probability of realization can be expressed. The geometrical electronic structures of both the cyano- and isocyano-borohydride ions BH t3CN − and BH t3NC − are calculated the charge transfers and bond formation discussed, in particular versus the direct BH t3 + CN − → BH t3CN − synthesis. The non-equivalent reducing behaviour of the borohydride ion BH − t4 and of the cyanoborohydride ion BH t3CN − is rationalized in terms of the electronic charge distribution in these molecules.