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Lourdes del Olmo, Rafael López and José M. García de la Vega Effect of the molecular structure in the prediction of thermodynamic properties for 1-butyl-3-methylimidazolium chloride ionic liquid International Journal of Quantum Chemistry 113

Article first published online: 30 MAY 2012 | DOI: 10.1002/qua.24177

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Ionic liquids (ILs) are of great interest as green solvents and may display very different properties depending on their molecular structure. Density functional theory in combination with COSMO-RS calculations are used in this article to study the influence of conformers in the estimation of physicochemical properties of the 1-butyl-3-methylimidazolium IL.

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