title: Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride.
abstract: 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, anion-cation 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, σ-profiles and σ-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.
authors.affiliation: Departamento de Química Física Aplicada, Facultad de Ciencias, Universidad Autónoma de Madrid, 28049, Madrid, Spain.
authors.forename: Lourdes del
authors.initials: Ld
authors.lastname: Olmo
authors.forename: Isabel
authors.initials: I
authors.lastname: Lage-Estebanez
authors.forename: Rafael
authors.initials: R
authors.lastname: López
authors.forename: José M
authors.initials: JM
authors.lastname: García de la Vega
mesh_terms: D002712:Chlorides / Q000737:chemistry*; D003198:Computer Simulation; D007093:Imidazoles / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D013329:Structure-Activity Relationship; D013499:Surface Properties; D014783:Viscosity
chemical_list: D002712:Chlorides; D007093:Imidazoles