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The study on interactions between 1‐ethyl‐3‐methylimidazolium chloride and benzene/pyridine /pyrrole/thiophene
Author(s) -
Lü Renqing,
Wu Chongchong,
Lin Jin,
Xiao Ye,
Wang Fang,
Lu Yukun
Publication year - 2017
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/poc.3663
Subject(s) - chemistry , thiophene , pyrrole , pyridine , benzene , chloride , medicinal chemistry , organic chemistry , furan
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.