Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride

作者：del Olmo Lourdes; Lage Estebanez Isabel^*; Lopez Rafael; Garcia de la Vega Jose M

来源：Journal of Molecular Modeling, 2014, 20(9): 2392.

DOI：10.1007/s00894-014-2392-4

• Ionic liquid
• Alkyl chain
• Density
• Viscosity
• COSMO-RS

Molecular structure of the conformers of 1-C-n-3-methylimidazolium chloride (n = 1 to 4) ionic liquids has been explored and the relationships with density and viscosity have been studied using COSMO related methodologies. Effects of the number of conformers, ionic character, anioncation relative positions and the alkyl chain length of the cation on predictions of properties have been analyzed. The quality of the predictions has been tested by comparing with experimental results. Moreover, COSMO polarization charge densities, sigma-profiles and sigma-potentials of the conformers have been analyzed. Predictions on the chemical behavior based on the values of these properties in the conformers have been used to elucidate the affinity for electrophilic and nucleophilic reagents of ionic liquids.

• 出版日期2014-9