Molecular interactions in 1,3-dimethylimidazolium-bis(trifluromethanesulfonyl)imide ionic liquid

被引：26

作者：

Dhumal, Nilesh R. ^{[1
]}

机构：

[1] Carnegie Mellon Univ, Dept Chem, Pittsburgh, PA 15213 USA

来源：

CHEMICAL PHYSICS | 2007年 / 342卷 / 1-3期

关键词：

Ab initio Hartree-Fock; density functional methods; molecular electron density topography; frequency shifts;

D O I：

10.1016/j.chemphys.2007.10.004

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：

Molecular interactions in 1,3-dimethylimidazolium-bis(trifluromethanesulfonyl)imide ionic liquids are studied by employing the ab initio Hartree-Fock and density functional methods. Different conformers are simulated with respect to molecular interactions between cation and anion. Manifestation of these molecular interactions in the vibrational spectra is discussed. Direction of frequency shifts of the normal vibrations relative to those in free anion and cations are explained by calculating difference electron density coupled with molecular electron density topography. (c) 2007 Elsevier B.V. All rights reserved.

引用

页码：245 / 252

页数：8

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