A Car-Parrinello molecular dynamics simulation has been performed on a solution of Br- in liquid methanol analyzing with particular attention charge transfer and polarization effects. The first solvation shell has been characterized in terms of H-bonds, and it has been found that the high polarization of the bromide gives rise to a stable solvent cage. The differences in the coordination number with the chloride can be ascribed to the ionic radius and to the stronger perturbations brought by the solvent to the bromide ion.

Structure and dynamics of Br- ion in liquid methanol / CRISTIAN FARALLI; M. PAGLIAI; GIANNI CARDINI; V. SCHETTINO. - In: JOURNAL OF PHYSICAL CHEMISTRY. B, CONDENSED MATTER, MATERIALS, SURFACES, INTERFACES & BIOPHYSICAL. - ISSN 1520-6106. - STAMPA. - 110:(2006), pp. 14923-14928. [10.1021/jp061230o]

Structure and dynamics of Br- ion in liquid methanol

PAGLIAI, MARCO;CARDINI, GIANNI
;
SCHETTINO, VINCENZO
2006

Abstract

A Car-Parrinello molecular dynamics simulation has been performed on a solution of Br- in liquid methanol analyzing with particular attention charge transfer and polarization effects. The first solvation shell has been characterized in terms of H-bonds, and it has been found that the high polarization of the bromide gives rise to a stable solvent cage. The differences in the coordination number with the chloride can be ascribed to the ionic radius and to the stronger perturbations brought by the solvent to the bromide ion.
2006
110
14923
14928
CRISTIAN FARALLI; M. PAGLIAI; GIANNI CARDINI; V. SCHETTINO
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Utilizza questo identificatore per citare o creare un link a questa risorsa: https://hdl.handle.net/2158/312131
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