Journal
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
Volume 34, Issue 6, Pages 1814-1822Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.5012/bkcs.2013.34.6.1814
Keywords
Ionic liquid; Density functional theory; Thiophene; Benzothiophene; Dibenzothiophene
Categories
Funding
- Natural Science Foundation of China [21176259]
- Shandong Province, China [BS2010NJ024]
- Natural Science Foundation of Shandong Province, China [ZR2011BQ004, ZR2011BQ020]
- Korean Chemical Society
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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.
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