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采用密度泛函理论方法比较了DBT/DBTO2和[BMIM]+[PF6]-/[BMIM]+[BF4]-的相互作用。对最稳定的[BMIM]+[PF6]-、[BMIM]+[PF6]--DBT、[BMIM]+[PF6]--DBTO2、[BMIM]+[BF4]-、[BMIM]+[BF4]--DBT、[BMIM]+[BF4]--DBTO2进行了NBO和AIM分析。结果表明,DBT和[BMIM]+[PF6]-/[BMIM]+[BF4]-中的咪唑环彼此相互平行,NBO和AIM分析表明它们之间发生了!-!相互作用。H1’和H9’形成的F…H氢键有利于!-!堆积作用的形成。DBTO2倾向于趋近C2-H2和甲基基团形成O…H相互作用;DBTO2优先吸附在[BMIM]+[PF6]-/[BMIM]+[BF4]-。在模拟油中,[BMIM]+[PF6]-和[BMIM]+[BF4]-离子液体对DBTO2的萃取能力大于DBT,其原因是可能是DBTO2具有较大的极性和O…H与F…H的氢键作用。
The interactions between DBT / DBTO2 and [BMIM] + [PF6] - / [BMIM] + [BF4] - were compared using density functional theory. [BMIM] + [PF6] - DBT, [BMIM] + [PF6] - DBTO2, [BMIM] + [BF4] -, [BMIM] + [BF4] ] - DBT, [BMIM] + [BF4] - DBTO2 NBO and AIM analyzes were performed. The results show that the imidazole rings in DBT and [BMIM] + [PF6] - / [BMIM] + [BF4] - are parallel to each other and NBO and AIM analyzes show that! -! Interaction occurs between them. The formation of F ... H hydrogen bonds between H1 ’and H9’ contributes to the formation of! -! Accumulation. DBTO2 tends to approach C2-H2 and methyl groups to form O ... H interaction; DBTO2 preferentially adsorbs on [BMIM] + [PF6] - / [BMIM] + [BF4] -. In simulated oil, the extraction ability of [BMIM] + [PF6] - and [BMIM] + [BF4] - ionic liquid to DBTO2 is greater than that of DBT because the DBTO2 may have larger polarity and O ... H and F ... H hydrogen bonding effect.