Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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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))
  • Received : 2013.01.14
  • Accepted : 2013.03.24
  • Published : 2013.06.20
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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.

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