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Ab initio study of water clustering in the presence of a methyl radical
Authors
Ibon Alkorta
M. Gharabaghi
Mohammad Solimannejad
Publication date
21 August 2013
Publisher
'Springer Science and Business Media LLC'
Doi
Cite
Abstract
The geometrical structure and binding energy of small clusters of methyl radical and water molecules (up to five water molecules) in gas phase and water media have been investigated at the MP2 level of theory using 6-311++G(2df,2p) basis set. The complexes characterized contain OH···O, CH···O, and OH···C attractive interactions with stabilization energies in the range 6-143 kJ mol-1. The solvent has an enhancing influence on the stabilities of studied clusters. The atoms in molecules theory were also applied to explain the nature of the complexes. The interaction energies have been partitioned with the natural energy decomposition analysis showing that the most important attractive term corresponds to the charge transfer one. © 2012 Springer Science+Business Media, LLC.Peer Reviewe
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Last time updated on 25/05/2016