期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 16, 期 22, 页码 10531-10538出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3cp54665a
关键词
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资金
- Natural Science Foundation of Shandong Province, China [ZR2013BM028]
- Natural Science Foundation of China [21176259, 21301190]
In order to gain an understanding of the nature of the interactions among thiophene (TS), thiophene sulfone (TSO2), dibenzothiophene (DBT), dibenzothiophene sulfone (DBTO2) and the ionic liquid N-butylpyridinium hydrogen sulfate ([BPY][HSO4]), a systematic investigation has been carried out using ab initio methods. The most stable structures indicate that both [BPY](+) and [HSO4](-) play crucial roles in the interactions between TS, TSO2, DBT, DBTO2 and [BPY][HSO4]. Analyses of the most stable optimized structures suggest the occurrence of steric effects, pi-pi stacking effects, hydrogen bonds, and dihydrogen bonds. The pi-pi stacking effect in [BPY][HSO4]-TSO2/[BPY][HSO4]-DBTO2 is less significant than that in [BPY][HSO4]-TS/[BPY][HSO4]-DBT, as TSO2 and DBTO2 are more nucleophilic than TS and DBT, resulting in stronger interactions between [BPY][HSO4] and TSO2/DBTO2 than between [BPY][HSO4] and TS/DBT. Thermodynamical data also demonstrate that TSO2/DBTO2 are more prone to interact with [BPY][HSO4] compared with TS/DBT.
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