Molecular Interactions in 1-Ethyl-3-methylimidazolium Acetate Ion Pair: A Density Functional Study

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• 作者：Nilesh R. Dhumal ; Hyung J. Kim ; Johannes Kiefer
• 刊名：Journal of Physical Chemistry A
• 出版年：2009
• 出版时间：September 24, 2009
• 年：2009
• 卷：113
• 期：38
• 页码：10397-10404
• 全文大小：218K
• 年卷期：v.113,no.38(September 24, 2009)
• ISSN：1520-5215

文摘

The density functional method is used to obtain the molecular structure, electron density topography, and vibrational frequencies of the ion pair 1-ethyl-3-methylimidazolium acetate. Different conformers are simulated on the basis of molecular interactions between the 1-ethyl-3-methylimidazolium cation and acetate anion. The lowest energy conformers exhibit strong C−H···O interionic interactions compared with other conformers. Characteristic vibrational frequencies of the ion pair and their shifts with respect to free ions are analyzed via the natural bond orbitals and difference electron density maps coupled with molecular electron density topology. Theoretically scaled vibrational frequencies are also compared with the spontaneous Raman scattering and attenuated total reflection infrared absorption measurements.