期刊
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
卷 34, 期 6, 页码 1814-1822出版社
WILEY-V C H VERLAG GMBH
DOI: 10.5012/bkcs.2013.34.6.1814
关键词
Ionic liquid; Density functional theory; Thiophene; Benzothiophene; Dibenzothiophene
资金
- Natural Science Foundation of China [21176259]
- Shandong Province, China [BS2010NJ024]
- Natural Science Foundation of Shandong Province, China [ZR2011BQ004, ZR2011BQ020]
- Korean Chemical Society
By using density functional theory calculations, we have performed a systemic study on the electronic structures and topological properties of interactions between N-butylpyridinium nitrate ([BPY](+)[NO3](-)) and thiophene (TS), benzothiophene (BT), dibenzothiophene (DBT), naphthalene (NAP). The most stable structure of [BPY](+)[NO3](-) ion pair indicates that hydrogen bonding interactions between oxygen atoms on [NO3](-) anion and C2-H2 on pyridinium ring play a dominating role in the formation of ion pair. The occurrence of hydrogen bonding,pi center dot center dot center dot H-C, and pi...pi interactions between [BPY](+)[NO3](-) and TS, BT, DBT, NAP has been corroborated at the molecular level. But hydrogen bonding and pi...pi interactions between [BPY](+)[NO3](-) and NAP are weak in terms of structural properties and NBO, AIM analyses. DBT is prior to adsorption on N-butylpyridinium nitrate ionic liquid.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据