1-丁基-3-甲基咪唑硫酸氢盐离子液体与含氮化合物相互作用的理论研究  

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

作　　者：刘洁[1] 牟浩文 李文深[1] LIU Jie;MOU Hao-wen;LI Wen-shen(College of Chemistry,Chemical Engineering and Environmental Engineering, Liaoning Shihua University,Fushun 113001,China)

机构地区：[1]辽宁石油化工大学化学化工与环境学部,辽宁抚顺113001

出　　处：《燃料化学学报》2018年第11期1386-1391,共6页Journal of Fuel Chemistry and Technology

摘　　要：采用密度泛函理论方法研究了1-丁基-3-甲基咪唑硫酸氢盐离子液体[Bmim]HSO_4与氮化物喹啉和吲哚分子的相互作用,并进行了NBO和AIM分析。[Bmim]HSO_4离子对最稳定结构表明,[HSO_4]^-阴离子中的氧原子与咪唑环中正电性较大的C14-H20之间有较强的氢键作用。在分子水平上,NBO和AIM分析证实了喹啉和吲哚分子与[Bmim]HSO_4的阴离子之间有较强的相互作用,其中,喹啉分子中的氮原子与阴离子[HSO_4]^-中氢原子之间的作用以及吲哚分子中N-H的氢原子与[HSO_4]^-中氧原子之间的作用是该离子液体能够有效脱除氮化物的主要动力。The interaction between 1-butyl-3-methylimidazolium hydrosulphates ionic liquid([Bmim]HSO 4)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]HSO 4 ionic pair displays a strong hydrogen bond interaction between O atom in-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]HSO 4.The strong interaction between the active hydrogen of-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-are the main driving force for denitrogenation performance of[Bmim]HSO 4.

关 键 词：离子液体 脱氮 密度泛函理论 喹啉 吲哚 

分 类 号：O645.13[理学—物理化学]