شماره ركورد كنفرانس :
3834
عنوان مقاله :
Physicochemical and Electrochemical Characterizations of the nanostructured phenyl methyl triazolium based ionic liquids: A Quantum Chemistry Study
پديدآورندگان :
Roohi Hossein Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran , Ilookh Hossein Department of Chemistry, Faculty of Science, University of Boualisina ,Hamedan, Iran , Rouhani Seyedeh Fereshte fereshte_rouhani@yahoo.com Department of Chemistry, Faculty of Science, University of Boualisina ,Hamedan, Iran;
كليدواژه :
, ionic liquids , energetic material , physicochemical properties
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
The decomposition of energetic ionic liquids (EILs) occurs predominantly through the production of dinitrogen which makes them very promising candidates for highly energetic materials. In this work, physicochemical properties of eight energetic nanostructured ionic liquids of phenyl methyl triazolium cation (TAZ) combined with CH3COO− , NO3−, CF3COO−, BF4−, ClO4− , N(CN)2−, C(CN)3− and TF2N− anions were investigated using M06-2X functional in conjunction with the 6-311++G(d,p) basis set in gas phase and COSMO-RS approach in solution phase. The potentials of the cathodic (VCL) and anodic (VAL) limits and electrochemical windows (ECW) in solution phase and enthalpy of combustion, enthalpy as well as Gibbs free energy of formation of ILS in gas phase were predicted.
