Exploring the nature of interactions among thiophene, thiophene sulfone, dibenzothiophene, dibenzothiophene sulfone and a pyridinium-based ionic liquid

文献情報

出版日 2014-02-25

DOI 10.1039/C3CP54665A

インパクトファクター 3.676

著者

Peng Gu, Renqing Lü, Dong Liu, Shutao Wang

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要旨

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, π–π stacking effects, hydrogen bonds, and dihydrogen bonds. The π–π 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.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.