Theoretical study of interactions between 1-alkyl-3-methyimidazolium tetrafluoroborate and dibenzothiophene: DFT,NBO, and AIM analysis |
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Authors: | M?Niknam Email author" target="_blank">M?VatanparastEmail author H?Shekaari |
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Institution: | 1.Department of Physical Chemistry,University of Tabriz,Tabriz,Iran;2.Young Researchers and Elite Club, East Tehran Branch,Islamic Azad University,Tehran,Iran |
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Abstract: | Density functional theory is employed to study the interaction energies between dibenzothiophene (DBT) and 1-alkyl-3-methylimidazolium tetrafluoroborate (C n mim]+BF4]?). The structures of DBT, 1-ethyl-3-methylimidazolium tetrafluoroborate (C2mim]+BF4]?), 1-butyl-3-methylimidazolium tetrafluoroborate (C4mim]+BF4]?), 1-hexyl-3-methylimidazolium tetrafluoroborate (C6mim]+BF4]?), 1-octyl-3-methylimidazolium tetrafluoroborate (C8mim]+BF4]?), C2mim]+BF4]?–DBT, C4mim]+BF4]?–DBT, C6mim]+BF4]?–DBT and C8mim]+BF4]?–DBT systems are optimized systematically at the B3LYP/6-31G(d,p) level, and the most stable geometries are obtained by NBO and AIM analyses. The results indicate that DBT and imidazolium rings of ionic liquids are parallel to each other. It is found that the BF4]? anion prefers to be located close to a C1–H9 proton ring in the vicinity of the imidazolium ring and the most stable gas-phase structure of C n mim]+BF4]? has four hydrogen bonds between C n mim]+ and BF4]?. There are hydrogen bonding interactions, π–π and C–H–π interactions between C8mim]+BF4]? and DBT, which is confirmed by NBO and AIM analyses. The calculated interaction energies for the studied ionic liquids can be used to interpret a better extracting ability of C8mim]+BF4]? to remove DBT, due to stronger interactions between C8mim]+BF4]? and DBT, in agreement with the experimental results of dibenzothiophene extraction by C n mim]+BF4]?. |
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