شماره ركورد كنفرانس :
3834
عنوان مقاله :
PHYSICOCHEMICAL PROPERTIES OF [PhMT][Y1-10] ENERGETIC IONIC LIQUID: STRUCTURES, BINDING ENERGIES, AND VIBRATIONAL FREQUENCIES
پديدآورندگان :
Roohi Hossein Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran , salehi Roya R.salehi88@ymail.com Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran;
كليدواژه :
Energetic ionic liquids , phenyl methyl triazolium , Hydrogen bond , Ion pair
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
The hydrogen bond formed between cation phenyl methyl triazolium [PhMT] and the anions (Y1-10 =CH3CO2 −, Cl−, NO3 −, CF3CO2 −, BF4 −, ClO4 −, N(CN)2 −, PF6 −, NTf2 −, and C(CN)3 −) have been investigated using M06-2X method in conjunction with the 6-311++G(d,p) basis set in gas phase. The structural, binding energy and topological properties of electron density, were calculated. Ion pairs (IPs) have electronic binding energies (BEs) in the range of -81.9 to -109.4 kcal/mol at M06-2X/6-311++G(d,p) level of theory. The nature of intermolecular interactions in the [PhMT][Y1-10] EILs was characterized by Bader s quantum theory of atoms in molecules (QTAIM) method.
