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conf17

S.Zabihi, A.Fayyazi, G.Geimachy, M.Fada, Sh.Ghammamy, H. Tavakol, A Theoretical Investigation Structure of Two Ionic Liquids (C6H5)3PH+[As2S3X]-, (X= Cl, I), 14th Iranian Physical Chemistry Conference, Kish Iceland, Kish, February 2011

Abstract

Room temperature ionic liquids (RTILs) are non-flammable, non-volatile, thermally stable solvents and as much as very promising replacements for the traditional volatile organic solvent. Ionic liquids, as a class of novel environmental ‘green solvents’, have remarkable new properties and promising applications in many fields [1]. All synthesized ionic liquids were characterized by IR. Therefore, the theoretical  investigations on ionic liquids are the area of interest for many researchers, in which the geometry was optimized at using ab initio level of theory. In addition, synthesized structures were optimized at the B3LYP/LANL2DZ level of theory and then the structures, molecular specifications, and infrared spectra of these were extracted using Gaussian03 program. Theoretical data show good agreement with the experimental results.[2-3]

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