alexa Abstract | A theoretical study on the thermodynamic parameters for some imidazolium crystals

Journal of Chemical and Pharmaceutical Research
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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.

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Author(s): Eyad Mallaha Mohammed Gharaibeh and Manfred Steimannc

Keywords

Imidazolium, Thermodynamic, Entropy, abinitio, Electronic energy., imidazolium

 
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