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

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

Research output: Contribution to journalArticleResearchpeer-review

15 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 languageEnglish
Pages (from-to)467-477
JournalInternational Journal of Quantum Chemistry
Volume30
Issue number4
DOIs
Publication statusPublished - 1 Jan 1986

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