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

J. Bertran; A. Lledos

doi:10.1016/0166-1280(85)80165-2

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

J. Bertran, A. Lledos

Department of Chemistry

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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 language	English
Pages (from-to)	211-219
Journal	Journal of Molecular Structure: THEOCHEM
Volume	123
Issue number	3-4
DOIs	https://doi.org/10.1016/0166-1280(85)80165-2
Publication status	Published - 1 Jan 1985

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title = "Water chain intervention in HNC → HCN tautomeric interconversion. An ab initio study",

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. {\textcopyright} 1985.",

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N2 - 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.

AB - 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.

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DO - 10.1016/0166-1280(85)80165-2

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ER -

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

Abstract

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