A Quantum Study on the Fe-Containing Ionic Liquids

The aim of this study is obtaining the better understanding of the intermolecular interaction and the bond characterization in imidazolium- and cholinium-based Fe-containing ionic liquids namely [hmim][FeCl4] and [Chol][FeCl4]. In this regards, the atom in molecule (AIM) analysis has been performed for each studied ILs. The results showed that the anion-cation interactions of [Chol][FeCl4] is stronger than [hmim][FeCl4] . Also, the strongest interactions in each IL is related to Fe-imidazolium ring and Cl-H(hydroxyl) in imidazolium and cholinium-based ILs, respectively. The laplacian electron density shows that in contrast of [hmim][FeCl4], the [Chol][FeCl4] has two different type of interactions.