Influence of Various Anions on Electrochemical and Physicochemical Properties of Triazole-p-Benzoquinone Dicationic Based Ionic Liquids: A Theoretical Study

Physicochemical properties of dicationic ionic liquids (DILs) formed from Bis(۱,۲,۳-triazole)-pbenzoquinone dication and - - = -, -, -, -, - and - anions were evaluated using density functional theory (DFT) calculations at M۰۶–۲X/۶-۳۱۱++G(d,p) level of theory. The effect of the type of anions on the interaction energies as well as some of theirphysicochemical properties were analyzed by using electrostatic maps and indexes of quantum theory of atoms in molecules (QTAIM) and electrochemical windows(ECW). The arrangement of dispersion corrected interaction energies (-۲۸۸.۱۳ to -۳۵۳.۱۶ kcal mo - ) assessed by using M۰۶-۲X-GD۳ functional is [ ] > [ ] > [ ] > [ ] > [ ] > [ ][ ] . The results indicated that intermolecular hydrogen bonding and electrostatic interactions have a significant role in the stabilizing of the DILs.

Keywords:

Dicationic ionic liquids , physicochemical properties , triazole-p-Benzoquinone , M۰۶– ۲X/۶۳۱۱++G (d , p)