Ion-Pairs Formed in [MiM+]2[C(CN)3 -]2 Ionic Liquid: A Theoretical Study

Intermolecular interactions between cations and anions in [MiM+]2[C(CN)3-]2 ionic liquid have beenstudied using B3LYP, M052X and M056X methods in conjunction with the 6-311++G(2d,2p) basis set. Structures,interaction energies, charge transfer and hydrogen bonding of the ionic complexes have been investigated. The effectof different solvents on the stability of complexes and monomers was examined. The obtained natural bond orbitalparameters show that in all ion pairs the charge transfer takes place from anions to cations. The LP(N)→σ*(N–H) andLP(N)→σ*(C–H) donor–acceptor interactions are the most important interactions in these complexes. It is predictedthat N∙∙∙H–N interaction is stronger than N∙∙∙H–C one.