Anion exchange effect on structural, antibacterial activity and molecular docking of 1-methyl-3-(4-vinylbenzyl) imidazol-3-ium chloride/bis(trifluoromethylsulfonyl)imide/hexaflurophosphate: Experimental and DFT approach

Abstract

The impact of NTF2− and PF6− anions on the physical, chemical and antibacterial characteristics of ionic liquids (ILs) based 1-methyl-3-(4-vinylbenzyl) imidazol-3-ium VBMIM+ cations is the subject of this work. The molecular structures were compared to the DFT-optimized ones after being investigated experimentally using FTIR and NMR spectroscopy. As a result, the different vibrational modes were identified and assigned. However, DSC and TGA have been used to examine the thermal properties of the ILs. The compounds depicted good thermal stability. Furthermore, different parameters were computed to get insights on the stability and reactivity of the chemical. The ILs were tested for their antibacterial and fungicidal activities against nine reference strains of gram-negative and gram-positive bacteria. Finally, the discovered biological results were supported by the molecular docking analysis.

Keywords

• Ionic liquids
• NMR
• ATG-DSC
• DFT calculations
• Molecular docking
• Antibacterial activity