Hydration of Carbonyl Groups: The Labile H3O+ Ion as an Intermediate Modulated by the Surrounding Water Molecules

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION , 50 , 14, 3266-3270, Publication Date : 2011

Author: Binju Wang and Zexing Cao*

Abstract：

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.

http://onlinelibrary.wiley.com/doi/10.1002/anie.201008239/pdf