Interaction between nanostructured tetrazolium based ionic liquids and aromatic sulfur compounds: A M062X functional approach
کد مقاله : 1141-PHYSCHEM20
1نرجس پورقاسمی *، 2حسین روحی
2رئیس دانشکده ی علوم پایه-دانشگاه گیلان
چکیده مقاله:
Density functional theory has been used to investigate the interactions between aromatic sulfur compounds (dibenzothiophene, diphenylsulfide and thiophene) and nanostructured ionic liquid 1-ethyl-3-methyltetrazolium tetrafluoroborate ([EMTT][BF4]). The M062X functional and 6-311++G(d,p) basis set were employed for optimization of structures in the gas phase. The natural bond orbital analysis (NBO) and the quantum theory of atoms in molecules (AIM) have been employed to elucidate the interaction characteristics between the 1-ethyl-3-methyltetrazolium tetrafluoroborate ionic liquid and aromatic sulfur compounds. Results have demonstrated that both cation and anion in ionic liquid play the important roles in extraction and separation of aromatic sulfur compounds. The interaction energy between ionic liquid and sulfur compounds decreases in the following order: diphenylsulfide  thiophene  dibenzothiophene. The charge analysis reveals that there is a charge transfer during the process. The AIM results confirm the existence of hydrogen bonding between the aromatic sulfur compounds and the ionic liquid.
کلیدواژه ها:
Density functional theory; Hydrogen bonding; Ionic liquid; NBO
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