Effects of microhydration on the characteristics of cation–phenol complexes

The properties of complexes formed by phenol and K+, Na+, Li+ and Mg2+ in the presence of up to four water molecules have been studied by means of computational methods. The interaction becomes stronger as the size of the cation decreases, showing almost no preference between coordinating to the aro...

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Bibliographic Details
Published in:Theoretical Chemistry Accounts : Theory, Computation, and Modeling, Vol. 131, No. 11 (2012), p. 1-13
Main Author: Campo-Cacharrón, Alba
Other Involved Persons: Cabaleiro-Lago, M. ; Rodríguez-Otero, Jesús
Format: electronic Article
Item Description:The online version of this article (doi:10.1007/s00214-012-1290-z) contains supplementary material, which is available to authorized users.
Physical Description:Online-Ressource
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