Influence of Various Anions on Electrochemical and Physicochemical Properties of Triazole-p-Benzoquinone Dicationic Based Ionic Liquids: A Theoretical Study
Publish place: The 7th National Innovation and Technology Conference of Biological Sciences and Chemistry of Iran
Publish Year: 1402
نوع سند: مقاله کنفرانسی
زبان: English
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BCBCN07_026
تاریخ نمایه سازی: 3 مهر 1402
Abstract:
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.
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Authors
Sajedeh habibipour
Computational Quantum Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran
Hosein roohi
Computational Quantum Chemistry Laboratory, Department of Chemistry, Faculty of Science, University of Guilan, Rasht, Iran