Ion-Pairs Formed in [MiM+]2[C(CN)3-]2 Ionic Liquid: A Theoretical Study
کد مقاله : 1051-PHYSCHEM20
محمد زکریانژاد *، بتول مکی آبادی
هیئت علمی دانشگاه صنعتی سیرجان
چکیده مقاله:
Intermolecular interactions between cations and anions in [MiM+]2[C(CN)3-]2 ionic liquid have been studied 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 effect of different solvents on the stability of complexes and monomers was examined. The obtained natural bond orbital parameters show that in all ion pairs the charge transfer takes place from anions to cations. The LP(N)→σ*(N–H) and LP(N)→σ*(C–H) donor–acceptor interactions are the most important interactions in these complexes. It is predicted that N∙∙∙H–N interaction is stronger than N∙∙∙H–C one.
کلیدواژه ها:
Aggregation, Ionic liquids, Interaction energy, Charge transfer
وضعیت : مقاله برای ارائه به صورت پوستر پذیرفته شده است