شماره ركورد كنفرانس :
3834
عنوان مقاله :
STUDY ON THE CORRELATION OF THE STABILIZATION ENERGY AND THE THERMOPHYSICAL PROPERTIES OF IODIDE IONIC LIQUIDS
پديدآورندگان :
Zare Morteza Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran , Darabi Leila ndarabiscu@gmail.com Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran;
كليدواژه :
ionic liquids , 1-alkyl-3-methylimidazolium iodide , electronic properties , DFT , correlation , stabilization energy
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
Density functional theory (DFT) calculations have been performed to study the relationship between the structures of ionic liquids and their properties. The effect of the alkyl chain length upon the calculated second order perturbation stabilization energies, E(2) of 1-alkyl-3-methylimidazolium iodide ionic liquids were studied. The impact of the E(2) in the thermophysical properties of ionic liquids is further discussed. Density and surface tension of studied ionic liquids found to be fitted well in a linear fashion with the stabilization energy values. While a close relationship between the calculated stabilization energies and the melting point is not found.
