پديدآورندگان :
Sedighy Mahbobehsadat 1Department of Physics and Chemistry, Faculty of science, University of Neyshabur, Iran, , Azizi Toupkanloo Hossein 1Department of Physics and Chemistry, Faculty of science, University of Neyshabur, Iran,
كليدواژه :
Interaction energy , Aprotic heterocyclic , Phosphonium based ionic liquids , Noncovalent interactions
چكيده فارسي :
DFT method were employed to deep study of molecular interactions between Aprotic Heterocyclic Anions (AHA) including indazolide (Inda), benzimidazolide (BnIm) 6-bromo-benzimidazolide (6-BrBnIm), 2-methylthio-benzimidazolide (2SCH3- BnIm), 2-cyano-pyrrolide (2-CNPyr), 3-trifluoromethyl-pyrazolide (3-CF3Pyra), 3-methyl-5-rifluoromethyl-pyrazolide (3-CH3-5-CF3Pyra), 1,2,3-triazolide (3-Triaz), 1,2,4-triazolide (4-Triaz), and [Pnmpq]+ (n, m, p, q equal 6, 6, 6, 14, respectively) as cation. The optimization were performed at the B3LYP/6-311G(d,p). The calculated Mulliken charge distributions of [P66614]+[AHA]− ion pairs indicate that noncovalent interactions between more negative charge site on [AHA]− anions and the more positive charge site on the phosphonium play a dominating role in the formation of ion pair. Many stable conformers of [P66614]+[AHA]− ion pairs were optimized. The result shows that the [P66614]+[2-CNPyr]− and [P66614]+[4-Triaz]− has the maximum and the minimum stability in all present conformers, respectively. To the best of our knowledge, this research is the first theoretical work which deep discussed the molecular interaction in the [P66614]+[AHA]− ionic liquid.
