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Hydration of Carbonyl Groups: The Labile H 3 O + Ion as an Intermediate Modulated by the Surrounding Water Molecules
Author(s) -
Wang Binju,
Cao Zexing
Publication year - 2011
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.201008239
Subject(s) - cluster (spacecraft) , molecule , chemistry , ion , computer science , organic chemistry , programming language
A step dance : Extensive cluster continuum model calculations verify that the stepwise hydration of a carbonyl group (see scheme: O red, H yellow, C gray) is more favorable than the widely suggested concerted pathway. It is also shown that for reliable calculations on the water‐mediated proton transfer a large basis set and a suitable cluster continuum model are required.