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Water‐Chain intervention in the ketonization of vinyl alcohol. An ab initio study
Author(s) -
Lledós A.,
Bertrán J.,
Ventura Oscar N.
Publication year - 1986
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560300403
Subject(s) - ab initio , chemistry , vinyl alcohol , aqueous solution , computational chemistry , alcohol , basis set , ab initio quantum chemistry methods , molecule , organic chemistry , density functional theory , polymer
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.