Structure and dynamics of Br- ion in liquid methanol

被引：26
作者：
Faralli, Cristian
Pagliai, Marco
Cardini, Gianni
Schettino, Vincenzo
机构：
[1] Univ Florence, Dipartimento Chim, Lab Spettroscopia Mol, I-50019 Florence, Italy
[2] LENS, European Lab Nonlinear Spectroscopy, I-50019 Florence, Italy
来源：
JOURNAL OF PHYSICAL CHEMISTRY B | 2006年 / 110卷 / 30期
关键词：
D O I：
10.1021/jp061230o
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
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.
引用
收藏
页码：14923 / 14928
页数：6
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