The study on interactions between 1‐ethyl‐3‐methylimidazolium chloride and benzene/pyridine /pyrrole/thiophene |
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| Authors: | Renqing Lü Chongchong Wu Jin Lin Ye Xiao Fang Wang Yukun Lu |
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| Institution: | 1. College of Science, China University of Petroleum (East China), Qingdao, Shandong Province, China;2. Department of Chemical and Petroleum Engineering, University of Calgary, Calgary, Alberta, Canada;3. College of Chemical Engineering, China University of Petroleum (East China), Qingdao, Shandong Province, China |
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| Abstract: | The density functional theory was used to investigate the interactions between 1‐ethyl‐3‐methylimidazolium chloride (EMIM]Cl) and benzene/pyridine/pyrrole/thiophene. The complexes formed between EMIM]Cl and benzene/pyridine/pyrrole/thiophene were optimized at the ωB97XD/6‐31++G** level, and the optimized complexes were further analyzed by natural bond orbital, atoms in molecules, and noncovalent interaction. The calculated results show that the interaction energy between ionic liquid and benzene/pyridine/pyrrole/thiophene is in the order pyrrole > pyridine > thiophene > benzene. The major interactions between ionic liquid and benzene/pyridine/pyrrole/thiophene are hydrogen bonding and π‐π interaction, accompanied by C···H, N···H, H···H, and S···H weak interactions. Both cation and anion of ionic liquid are involved in interactions with aromatic compounds. |
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| Keywords: | aromatic compounds density functional theory interaction ionic liquid |
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