期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 118, 期 51, 页码 12229-12240出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp5079949
关键词
-
资金
- CINECA award under the ISCRA initiative
Density functional theory and vibrational spectroscopy are used to investigate a class of bioionic liquids consisting of a choline cation and carboxylate anions. Through quantum mechanical studies of motionless ion pairs and molecular dynamics of small portions of the liquid, we have characterized important structural features of the ionic liquid. Hydrogen bonding produces stable ion pairs in the liquid and induces vibrational features of the carboxylate groups comparable with experimental results. Infrared and Raman spectra of liquids have been measured, and main bands have been assigned on the basis of theoretical spectra.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据