The Aggregation Behavior of Ion-Pairs in [MIM+]۲[C(CN)۳ -]۲ Ionic Liquid: A Theoretical Study

The use of toxic and hazardous organic solvents is one of the most important problems in thechemical industry. Therefore, there is a fundamental need to find out a replacement for the toxicsolvents used in the chemical processes [۱-۳]. The most important alternatives to toxic solvents areionic liquids. Ionic liquids (ILs) are salts with melting points below ۱۰۰ ºC, which can replacetoxic organic solvents in a range of well-known processes [۴]. The existence of microstructures orclusters in ILs is an important characteristic of many ILs and provides important information tobetter understand IL applications in various fields [۵]. In the present work, the aggregationbehavior of ion-pairs in [MIM+]۲[C(CN) -۳]۲ ionic liquid was investigated. The quantum chemicalcalculations were carried out to determine the structural parameters, interaction energies, hydrogenbonding, physical and topological properties of the clusters formed in the ionic liquid of[MIM+]۲[C(CN) -۳]۲. The solvent effect on the stability of clusters was examined. The Gibbs freeenergy of solvation and the Gibbs free binding energy of clusters in various solvents werecalculated. The results show that with decreasing the polarity of the solvent, the tendency to theformation of aggregate increases. Also, the solvation energies of the clusters increase withdecreasing the solvent's dielectric constant. The NBO analysis was performed to evaluate thecharge transfer in complexes.