Abstract
Mixed chlorometallate ionic liquids (ILs) have been regarded as potential solvents, catalysts, and reagents for many organic processes. The acidity and basicity of these ILs were correlated with theoretically estimated parameters such as electrostatic surface potential maxima and minima, average local surface ionization energy, and Fukui and dual descriptor functions. The introduction of metal chloride into the anions would influence the acidity/basicity of ILs by withdrawing the electron density from the cationic counterpart. For the [C4mim]-based ILs with the mixed-metal anions, the acidity tends to attenuate while the basicity becomes stronger, as compared to the corresponding chloroaluminate ILs. However, the acidity of [(C2H5)3NH]-based ILs with the mixed-metal anions are greater than that of the net chloroaluminate ILs. The Fukui function values showed that most of the mixed chlorometallate ILs belong to bifunctional distribution. The mixed chlorometallate ILs both have electrophilic and nucleophilic sites, which would be beneficial for their applications.
Highlights
Room-temperature ionic liquids (ILs) have received much attention in the last few decades [1].Ionic liquids exhibit interesting physical properties, such as low vapor pressure, a large liquidus range, high thermal stability, and favorable solvation behavior [2]
The most commonly used chloroaluminate ILs, i.e., [(C2 H5 )3 NH]Cl-AlCl3, and [C4 mim]Cl-AlCl3
All of the results suggest that a large number of [(C2 H5 )3 NH]+ and [CuAlCl5 ]− should be presented in the ionic liquid
Summary
Room-temperature ionic liquids (ILs) have received much attention in the last few decades [1].Ionic liquids exhibit interesting physical properties, such as low vapor pressure, a large liquidus range, high thermal stability, and favorable solvation behavior [2]. Due to the versatility in their physical and chemical properties, ionic liquids have been widely studied in many fields [4]. A great number of ionic liquids theoretically exist [13], only hundreds of them are commercially available and used as catalysts [14]. Among these ionic liquids, chlorometallate ionic liquids hold an important place in the catalysis field [15]
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