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

Departament de Química

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Resum

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.

Idioma original	Anglès
Pàgines (de-a)	211-219
Revista	Journal of Molecular Structure: THEOCHEM
Volum	123
Número	3-4
DOIs	https://doi.org/10.1016/0166-1280(85)80165-2
Estat de la publicació	Publicada - 1 de gen. 1985

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10.1016/0166-1280(85)80165-2

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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.",

author = "J. Bertran and A. Lledos",

year = "1985",

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doi = "10.1016/0166-1280(85)80165-2",

language = "English",

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TY - JOUR

T1 - Water chain intervention in HNC → HCN tautomeric interconversion. An ab initio study

AU - Bertran, J.

AU - Lledos, A.

PY - 1985/1/1

Y1 - 1985/1/1

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.

U2 - 10.1016/0166-1280(85)80165-2

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

M3 - Article

SN - 0166-1280

VL - 123

SP - 211

EP - 219

JO - Journal of Molecular Structure: THEOCHEM

JF - Journal of Molecular Structure: THEOCHEM

IS - 3-4

ER -

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

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