TY - JOUR ID - 105581 TI - Investigation of Physicochemical Properties of Aggregated Models of [MIM+]2[C(CN)3-]2 Ionic Liquid: A Theoretical Study JO - Physical Chemistry Research JA - PCR LA - en SN - 2322-5521 AU - Makiabadi, Batoul AU - Zakarianezhad, Mohammad AD - Department of Chemical Engineering, Sirjan University of Technology, Sirjan, Iran AD - Department of Chemistry, Payame Noor University, Tehran, Iran Y1 - 2020 PY - 2020 VL - 8 IS - 2 SP - 343 EP - 354 KW - [MIM+]2[C(CN)3-]2 Ionic liquid KW - Solvent effect KW - Aggregation KW - Interaction energy DO - 10.22036/pcr.2020.209284.1703 N2 - In present work, the aggregation behavior of ion-pairs in [MIM+]2[C(CN)3-]2 ionic liquid was investigated. The quantum chemical calculations were carried out to determine the structural parameters, interaction energies, hydrogen bonding, physical and topological properties of the clusters formed in the ionic liquid of [MIM+]2[C(CN)3-]2. The solvent effect on the stability of clusters was examined. The Gibbs free energy of solvation and the Gibbs free binding energy of clusters in various solvents were calculated. The results show that with decreasing the polarity of the solvent, the tendency to the formation of aggregate increases. Also, the solvation energies of the clusters increase with decreasing the solvent's dielectric constant. The NBO analysis was performed to evaluate the charge transfer in complexes. The AIM analysis was performed in order to characterize intermolecular interactions. UR - https://www.physchemres.org/article_105581.html L1 - https://www.physchemres.org/article_105581_35d56545300030cc9d6a6264f6f6af77.pdf ER -