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

Department of Chemistry

Research output: Contribution to journal › Article › Research › peer-review

16 Citations (Scopus)

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 © 1986 John Wiley & Sons, Inc.

Original language	English
Pages (from-to)	467-477
Journal	International Journal of Quantum Chemistry
Volume	30
Issue number	4
DOIs	https://doi.org/10.1002/qua.560300403
Publication status	Published - 1 Jan 1986

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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.",

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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.

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DO - 10.1002/qua.560300403

M3 - Article

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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

Abstract

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