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Updated: Aug 25, 2025
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
New task-specific ionic liquids based on phenyl diazenyl methyl pyridinium cation: Energetic, electronic and optical
Behzad Khalili1, Maryam Moosavi2, Khatereh Ghauri1
1Department of Chemistry, Faculty of Sciences, University of Guilan, P.O. Box 41335-1914, Rasht, Iran.
Abstract:
Physicochemical properties of the three series of task-specific ILs formed from methyl pyridinium [MPy]+, phenyl diazenyl methyl pyridinium [DMPy]+ and functionalized diazenyl methyl pyridinium [X-DMPy]+ (X: NH2, OH, OCH3, CH3, C2H5, H, F, CHO, CN and NO2) cations and benzoate ([Y1]-), benzenesulfonate ([Y2]-), nitrate ([Y3]-) and tetra fluoroborate ([Y4]-) anions were investigated using density functional theory (DFT) calculations at M06-2X/AUG-cc-pVDZ level of theory. For the introduced task-specific ILs the structural parameters, energetic, electronic and topological characteristics were calculated and discussed using electrostatic maps and indexes of NBO, QTAIM, ECW and NCI. The effect of the type of anions, functional group, variation of the substituents on the functional group at cationic part on the interaction energy as well as some of their physical, chemical and optical properties are taking into account.
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