燃料化学学报2012，Vol.40Issue(12)：1444-1453,10.
二苯并噻吩及其氧化物与离子液体相互作用的理论研究
Theoretical study on the interactions between dibenzothiophene/dibenzothiophene sulfone and ionic liquids
吕仁庆 1林进 2曲占庆3
作者信息
- 1. 中国石油大学(华东)理学院化学系,山东青岛266580
- 2. 中国石油大学(华东)化学工程学院,山东青岛266580
- 3. 中国石油大学(华东)石油工程学院,山东青岛266580
- 折叠
摘要
Abstract
The interactions between sulfur-containing compounds of dibenzothiophene (DBT) and dibenzothiophene sulfone (DBTO2) and ionic liquids of 1-butyl-3-methylimidazolium hexafiuoropnospnate ([BMIM] + [PF6]-) and 1-butyl-3-methylimidazolium tetrafluoroborate ([BMIM] + [BF4]-) were comparatively studied by using density functional theory.The most stable structures of [BMIM]+ [PF6]-,[BMIM]+ [PF6]--DBT,[BMIM]+ [PF6]--DBTO2,[BMIM]+ [BF4]-,[BMIM] + [BF4]--DBT,and [BMIM] + [BF4]--DBTO2 systems were obtained by natural bond orbitals (NBO) and atoms in molecules (AIM) anaiyses.The results indicated that DBT and [BMIM] rings of [BMIM] + [PF6]-/[BMIM] + [BF4]-are parallel to each other.There is a strong π-π interaction between them in terms of NBO and AIM analyses.The H1' and H9' involved F…H hydrogen bonding interactions may favor the formation of π-π stacking interactions.The DBTO2 preferentially locates near the C2-H2 and methyl group of [BMIM] + to form O…H interactions.The predicted geometries and interaction energies imply the preferential adsorption of DBTO2 on [BMIM] + [PF6]-/[BMIM] + [BF4]-.The [BMIM] + [PF6] /[BF4]-have better extracting ability to remove DBTO2 than DBT,possibly due to the larger polarity of DBTO2 and stronger interactions between [BMIM] +[PF6]-/[BF4]-and DBTO2.关键词
密度泛函理论/二苯并噻吩/二苯并噻吩氧化物/离子液体Key words
density functional theory/dibenzothiophene/dibenzothiophene sulfone/ionic liquid分类
能源科技引用本文复制引用
吕仁庆,林进,曲占庆..二苯并噻吩及其氧化物与离子液体相互作用的理论研究[J].燃料化学学报,2012,40(12):1444-1453,10.
