A multi-faceted study combining quantum chemical, Hammett parameters, and antibacterial assessment for imidazole: based green ionic liquids corrosion inhibition

Abstract

ion concentration in solution. Antibacterial testing revealed that only ACIM-H showed measurable antibacterial activity against Salmonella (positive inhibition zone), though it was less potent than the Kanamycin standard. Additionally, the substituent groups of ACIM derivatives can impact the inhibitors' coordination ability and binding potential in the corrosion process. The influence of these substituent groups on the inhibition efficiency was quantitatively rationalized and correlated using Hammett (σ) and Taft dual parameter (σ*), respectively. Hammett analysis of the meta/para-substituted derivatives confirmed that inhibition efficiency increases with electron-donating ability, evidenced by a negative reaction constant (ρ = - 0.313). Complementing the experimental work, theoretical studies using molecular dynamics (MD) and detailed density functional theory (DFT) successfully modeled the adsorption and surface interactions of ACIM on CS. Finally, theoretical insights align with the experimental findings.