Publication Date:
2016-11-10
Description:
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. The 2 nitrogen atoms linked C-H group in imidazolium ring are more positive than other C-H groups, resulting in formation of strong hydrogen bonding. The interactions between ionic liquid and benzene/pyridine/pyrrole/thiophene are hydrogen bonding, π-π interaction, and C···H, N···H, H···H, and S···H weak interactions. The cation, anion, and branched chain of ionic liquid play a critical role in the interactions between [EMIM]Cl and aromatic compounds.
Print ISSN:
0894-3230
Electronic ISSN:
1099-1395
Topics:
Chemistry and Pharmacology
,
Physics
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