Computational studies of the structure and cation-anion interactions in 1-ethyl-3-methylimidazolium lactate ionic liquid |
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Authors: | HongYan He YanZhen Zheng Hui Chen XiaoChun Zhang XiaoQian Yao SuoJiang Zhang |
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Institution: | 1. Beijing Key Laboratory of Ionic Liquids Clean Process, Chinese Academy of Sciences, Beijing, 100190, China 2. College of Chemistry and Chemical Engineering, Graduate University of Chinese Academy of Sciences, Beijing, 100049, China 3. Key Laboratory of Bioorganic Phosphorous Chemistry and Chemical Biology, Department of Chemistry, Tsinghua University, Beijing, 100084, China
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Abstract: | Quantum chemical calculations of the structures and cation-anion interaction of 1-ethyl-3-methylimidazolium lactate (Emim] LAC]) ion pair at the B3LYP/6-31++G** theoretical level were performed. The relevant geometrical characteristics, energy properties, intermolecular H-bonds (H-bonds), and calculated IR vibrations with respect to isolated ions were systematically discussed. The natural bond orbital (NBO) and atoms in molecule (AIM) analyses were also employed to understand the nature of the interactions between cation and anion. The five most stable geometries were verified by analyzing the relative energies and interaction energies. It was found that the most of the C-H??O intermolecular H-bonds interactions in five stable conformers have some covalent character in nature. The elongation and red shift in IR spectrum of C-H bonds which involve in H-bonds is proved by electron transfers from the lone pairs of the carbonyl O atom of LAC]? to the C-H antibonding orbital of the Emim]+. The interaction modes are more favorable when the carbonyl O atoms of LAC]? interact with the C2-H of the imidazolium ring and the C-H of the ethyl group through the formation of triple H-bonds. |
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Keywords: | interionic interaction structure hydrogen bond lactate-based ionic liquid quantum chemical calculations |
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