Dielectric response and density functional theory assessment of fluorinated dicationic pyridinium ionic liquids

نویسندگان

چکیده

This study represent the synthesis and electrical conductivity of two focused dicationic pyridinium ionic liquids (DiILs) carrying tetrafluoroborate and/or hexafluorophosphate as counter anion. Thus, required quaternization pyridine nitrogen atoms first, followed by a metathetical exchange reaction to produce task-specific ILs bearing anions. The resulting DiILs were characterized NMR MS spectroscopy. dielectric constant targeted analyzed in detail, within frequency-range 1 KHz 0.3 MHz temperature range 25–100°C. Density functional theoretical (DFT) calculations also carried out at base site, B3LYP 6–311 g (d,p), for Syn/E isomers investigated (ILs). We found non-coplanar molecular geometries with twist angle Schiff base, dependent on type ion present. energy levels differences frontier orbitals (FMOs) predicted using DFT calculations. results revealed that incorporating BF4− anions showed high HOMO LUMO values higher gap, while low FMOs lower gap recorded derivative encompassing PF6− These findings used help explain properties DiILs.

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ژورنال

عنوان ژورنال: Nano select

سال: 2022

ISSN: ['2688-4011']

DOI: https://doi.org/10.1002/nano.202200016