Theoretical study on the interaction between 1-butyl-3-methylimidazolium hydrosulphates ionic liquid and nitrogenous compounds

LIU Jie; MOU Hao-wen; LI Wen-shen

Volume 46 Issue 11

Nov. 2018

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LIU Jie, MOU Hao-wen, LI Wen-shen. Theoretical study on the interaction between 1-butyl-3-methylimidazolium hydrosulphates ionic liquid and nitrogenous compounds[J]. Journal of Fuel Chemistry and Technology, 2018, 46(11): 1386-1391.

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LIU Jie, MOU Hao-wen, LI Wen-shen. Theoretical study on the interaction between 1-butyl-3-methylimidazolium hydrosulphates ionic liquid and nitrogenous compounds[J]. Journal of Fuel Chemistry and Technology, 2018, 46(11): 1386-1391.

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Theoretical study on the interaction between 1-butyl-3-methylimidazolium hydrosulphates ionic liquid and nitrogenous compounds

College of Chemistry, Chemical Engineering and Environmental Engineering, Liaoning Shihua University, Fushun 113001, China

Received Date: 2018-03-23
Rev Recd Date: 2018-08-21

Available Online: 2021-01-23

Publish Date: 2018-11-10

Abstract

Abstract

The interaction between 1-butyl-3-methylimidazolium hydrosulphates ionic liquid ([Bmim]HSO₄) and nitrogenous compounds (quinoline and indole) were investigated by density functional theory, and analyzed by NBO and AIM methods. The most stable structure of [Bmim]HSO₄ ionic pair displays a strong hydrogen bond interaction between O atom in [HSO₄]^- anion and C14-H20 in imidazolium ring. NBO and AIM analysis at the molecular level proves that there is a strong interaction between quinoline or indole and the anion of [Bmim]HSO₄. The strong interaction between the active hydrogen of [HSO₄]^- and the N atom of quinoline molecule as well as the hydrogen bond formed between the H atom of N-H in indole molecule and the O atom of [HSO₄]^- are the main driving force for denitrogenation performance of [Bmim]HSO₄.
- ionic liquid,
- denitrogenation,
- density functional theory,
- quinoline,
- indole

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References(32)

References

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