Water‐Chain intervention in the ketonization of vinyl alcohol. An ab initio study

A. Lledós; J. Bertrán; Oscar N. Ventura

doi:10.1002/qua.560300403

Water‐Chain intervention in the ketonization of vinyl alcohol. An ab initio study

A. Lledós, J. Bertrán, Oscar N. Ventura

Departament de Química

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Resum

The ketonization of vinyl alcohol in aqueous solution has been studied by means of ab initio calculations, using the STO‐3G basis set. The intervention of a chain of two water molecules reduces dramatically the potential barrier. This result agrees with experimental facts. Copyright © 1986 John Wiley & Sons, Inc.

Idioma original	Anglès
Pàgines (de-a)	467-477
Revista	International Journal of Quantum Chemistry
Volum	30
Número	4
DOIs	https://doi.org/10.1002/qua.560300403
Estat de la publicació	Publicada - 1 de gen. 1986

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10.1002/qua.560300403

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title = "Water‐Chain intervention in the ketonization of vinyl alcohol. An ab initio study",

abstract = "The ketonization of vinyl alcohol in aqueous solution has been studied by means of ab initio calculations, using the STO‐3G basis set. The intervention of a chain of two water molecules reduces dramatically the potential barrier. This result agrees with experimental facts. Copyright {\textcopyright} 1986 John Wiley & Sons, Inc.",

author = "A. Lled{\'o}s and J. Bertr{\'a}n and Ventura, {Oscar N.}",

year = "1986",

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AU - Lledós, A.

AU - Bertrán, J.

AU - Ventura, Oscar N.

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Y1 - 1986/1/1

N2 - The ketonization of vinyl alcohol in aqueous solution has been studied by means of ab initio calculations, using the STO‐3G basis set. The intervention of a chain of two water molecules reduces dramatically the potential barrier. This result agrees with experimental facts. Copyright © 1986 John Wiley & Sons, Inc.

AB - The ketonization of vinyl alcohol in aqueous solution has been studied by means of ab initio calculations, using the STO‐3G basis set. The intervention of a chain of two water molecules reduces dramatically the potential barrier. This result agrees with experimental facts. Copyright © 1986 John Wiley & Sons, Inc.

U2 - 10.1002/qua.560300403

DO - 10.1002/qua.560300403

M3 - Article

SN - 0020-7608

VL - 30

SP - 467

EP - 477

JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 4

ER -

Water‐Chain intervention in the ketonization of vinyl alcohol. An ab initio study

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