Aqueous solvation of As(OH)3: a Monte Carlo study with flexible polarizable classical interaction potentials.
J Chem Phys
; 133(11): 114501, 2010 Sep 21.
Article
em En
| MEDLINE
| ID: mdl-20866139
A theoretical study of the hydration of arsenious acid is presented. This study included ab initio calculations and Monte Carlo simulations. The model potentials used for the simulations were ab initio derived and they include polarizability, nonadditivity, and molecular relaxation. It is shown that with these refined potentials it is possible to reproduce the available experimental evidence and therefore permit the study of clusters, as well as of the hydration process in solution. From the study of stepwise hydration and the Monte Carlo simulation of the condensed phase it is concluded that As(OH)(3) presents a hydration scheme similar to an amphipathic molecule. This phenomenon is explained as due to the existence of both a positive electrostatic potential and a localized lone pair in the vicinity of As. These results are used to rationalize the known passage of As(OH)(3) through aqua-glyceroporines.
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Coleções:
01-internacional
Base de dados:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Ano de publicação:
2010
Tipo de documento:
Article
País de afiliação:
México
País de publicação:
Estados Unidos