期刊
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
卷 113, 期 6, 页码 852-858出版社
WILEY
DOI: 10.1002/qua.24177
关键词
ionic liquids; thermodynamic properties; DFT calculations; COSMO-RS
类别
资金
- Ministerio de Ciencia e Innovacion [CTQ2010-19232]
- Comunidad de Madrid [LIQUORGAS-S2009/PPQ-1545]
A conformational study on the 1-butyl-3-methylimidazolium chloride (bmimCl) is presented to test the influence of the conformers in the estimation of physicochemical properties. Twenty starting structures were proposed, and 12 different conformers were obtained after geometry optimization at DFT (BVP86/TZVP/DGA1) level. COnductor-like Screening MOdel (COSMO) methodology was applied to estimate their properties in the liquid phase. Sigma-profiles and sigma-potentials were computed for the conformers that are most ionic, least ionic, and energetically most stable. COSMO-Real Solvents method was used to test predictions of boiling point, density, and viscosity for these individual conformers and for a statistical mixture of conformers. (c) 2012 Wiley Periodicals, Inc.
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