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.I documenti in FLORE sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.