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

Nilesh R. Dhumal; Hyung J. Kim; Johannes Kiefer

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

机译：1-乙基-3-甲基咪唑鎓乙酸盐离子对中的分子相互作用：密度泛函研究

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The density functional method is used to obtain the molecular structure, electron density topography, andvibrational frequencies of the ion pair 1-ethyl-3-methylimidazolium acetate. Different conformers are simulatedon 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 viathe 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 andattenuated total reflection infrared absorption measurements.

机译：密度泛函方法用于获得离子对1-乙基-3-甲基咪唑鎓乙酸盐的分子结构，电子密度分布图和振动频率。根据1-乙基-3-甲基咪唑鎓阳离子与乙酸根阴离子之间的分子相互作用，模拟了不同的构象异构体。与其他构象异构体相比，能量最低的构象异构体表现出较强的CH…O离子间相互作用。离子对的特征振动频率及其随通过自然键轨道和差电子密度图以及分子电子密度拓扑结构分析了离子对自由离子的相关性。还将理论上标定的振动频率与自发拉曼散射和衰减的全反射红外吸收测量值进行了比较。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2009年第38期|共8页
作者
Nilesh R. Dhumal; Hyung J. Kim; Johannes Kiefer;
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The density functional method; Molecular Interactions; 1-Ethyl-3-methylimidazolium Acetate Ion Pair;

机译：密度泛函法;分子相互作用;1-乙基-3-甲基咪唑乙酸酯离子对;

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1. Molecular Interactions in 1-Ethyl-3-methylimidazolium Acetate Ion Pair: A DensityFunctional Study [J] . Nilesh R. Dhumal, Hyung J. Kim, Johannes Kiefer The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2009,第38期

机译：1-乙基-3-甲基咪唑鎓乙酸盐离子对中的分子相互作用：密度泛函研究
2. Density, viscosity, conductivity, refractive index and interaction study of binary mixtures of the ionic liquid 1-ethyl-3-methylimidazolium acetate with methyldiethanolamine [J] . Zhang Qingguo, Cai Siyi, Zhang Wenbo, Journal of Molecular Liquids . 2017,第期

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

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