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http://dx.doi.org/10.5012/bkcs.2013.34.6.1814

Theoretical Study on Interactions between N-Butylpyridinium Nitrate and Thiophenic Compounds  

Lu, Renqing (College of Science, China University of Petroleum (East China))
Liu, Dong (College of Chemical Engineering, China University of Petroleum (East China))
Wang, Shutao (College of Science, China University of Petroleum (East China))
Lu, Yukun (College of Science, China University of Petroleum (East China))
Publication Information
Bulletin of the Korean Chemical Society / v.34, no.6, 2013 , pp. 1814-1822 More about this Journal
Abstract
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 ($[BPY]^+[NO_3]^-$) and thiophene (TS), benzothiophene (BT), dibenzothiophene (DBT), naphthalene (NAP). The most stable structure of $[BPY]^+[NO_3]^-$ ion pair indicates that hydrogen bonding interactions between oxygen atoms on $[NO_3]^-$ anion and C2-H2 on pyridinium ring play a dominating role in the formation of ion pair. The occurrence of hydrogen bonding, ${\pi}{\cdots}$H-C, and ${\pi}{\cdots}{\pi}$ interactions between $[BPY]^+[NO_3]^-$ and TS, BT, DBT, NAP has been corroborated at the molecular level. But hydrogen bonding and ${\pi}{\cdots}{\pi}$ interactions between $[BPY]^+[NO_3]^-$ and NAP are weak in terms of structural properties and NBO, AIM analyses. DBT is prior to adsorption on N-butylpyridinium nitrate ionic liquid.
Keywords
Ionic liquid; Density functional theory; Thiophene; Benzothiophene; Dibenzothiophene;
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