Physical, chemical and antibacterial properties of 1-methyl-3-(4-vinylbenzyl) imidazol-3-ium chloride ionic liquid: Experimental and ab-initio analysis

1-methyl-3-(4-vinylbenzyl)-imidazol-3-ium chloride ionic liquid material was successfully synthetized and studied using both experimental and theoretical approaches. Firstly, the chloride anion was weakly bonded to the most negative NBO charge of the organic cation of the molecule; then, the structures be-fore and after the bonding with chloride anion were optimized using density functional theory (DFT) calculations based on B3LYP/6-311G ++ ( d, p). The C-13 and H-1 nuclear magnetic resonance peaks were all assigned and confirmed by DFT. Furthermore, the vibration modes were analyzed by FTIR and RAMAN spectroscopies, and then, they were attributed to various functional groups, thank to DFT. The frontier molecular orbitals yield a band gap of 4.63 eV and other values for the physical and chemical global quantum chemical descriptors. The mapping electrostatic potential illustrates that the chlorine brings nu-cleophile character comparatively to pristine organic part. The first static-hyper polarizability was calculated, illustrating a predicted non-linear optical properties. Finally, the material tested for an antimicrobial performance, depicted an excellent activity toward some bacteria strains. (C) 2022 Elsevier B.V. All rights reserved.