Water chain intervention in HNC → HCN tautomeric interconversion. An ab initio study

J. Bertran, A. Lledos

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13 Citations (Scopus)

Abstract

The tautomeric interconversion HNC → HCN in aqueous solution has been studied by means of ab initio calculations, using the STO-3G basis set. The kinetic stability of HNC changes dramatically when going from the isolated molecule to a cyclic system with intervention of a chain of four water molecules. © 1985.
Original languageEnglish
Pages (from-to)211-219
JournalJournal of Molecular Structure: THEOCHEM
Volume123
Issue number3-4
DOIs
Publication statusPublished - 1 Jan 1985

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