A theoretical study on the thermodynamic parameters for some imidazolium crystals

Eyad Mallaha, Mohammed Gharaib

Abstract

We present a thermodynamic calculations of mechanical, electronic and chemical bonding in 1,3-diisopropyl-4, 5- dimethylimidazolium cyano-1-phenylthenolate (1), 1,3-diisopropyl-4,5-dimethylimidazolium-2-nitrodiethylmalonate (2) and 1,3-dicyclohexyl-4, 5-dimethylimidazoliumDicyanomethylid (3). The geometries of all fragments of the three complexes were fixed at the geometry obtained from the X-ray data. Single point calculations were performed along with frequency calculations at B3LYP density functional theory.