Computation of Heats of Formation for Imidazolium-Based Ionic Liquids Using G3(MP2) Compound Model Chemistry

Theoretical studies of the thermodynamic properties of the ionic liquids (ILs) have attracted extensiveattention in recent times as a result of the possibility of prediction. In the present work, atomization approach is used tocalculate the heat of formation of 1-alkyl-3-methylimidazolium dicyanamide [Cnmim][dca] (n=2, 4, and 6) withG3(MP2) compound model chemistry. A good agreement with the experimental result has been observed. Thepredicted heat of formation was found to decrease in magnitude with increasing alkyl side chain length. Linearcorrelation was found to exist in calculated heat of formation with alkyl side chain of the imidazolium ring.

Keywords:

Ionic Liquids , Imidazolium , Heat of Formation , thermochemistry , G3(MP2)