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OALib Journal期刊
ISSN: 2333-9721
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二苯并噻吩及其氧化物与离子液体相互作用的理论研究
, PP. 1444-1453
Keywords: 密度泛函理论,二苯并噻吩,二苯并噻吩氧化物,离子液体
Abstract:
？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π-π相互作用。h1'和h9'形成的f…h氢键有利于π-π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。
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