Multi-Method Computational Study on the Electronic Structure and Adsorption Properties of MK245DYE for Corrosion Inhibition on Iron Surfaces

Corrosion presents significant issues in both everyday life and industrial applications; effective corrosion management solutions are critical for lowering costs and improving safety. The present work is the first study to computationally investigate the potential of novel 3-(2-((E)-2-((E)-3-((Z)-2-(3-(2-carboxyethyl)-1,1-dimethyl-1,3-dihydro-2H-benzo[e]indol-2-ylidene)ethylidene)-2-chlorocyclohex-1-en-1-yl)vinyl)-1,1-dimethyl-1H-benzo[e]indol-3-ium-3-yl)propanoate (MK245DYE) as corrosion inhibitors. The current work is innovative in that it uses a some of methods to predicate computational investigations: GaussView 6.0 was applied. DFT/B3LYP/6-311G(d,p) level of theory used to compute electronic stracture, global reactivate parameters, adsorption energy, electron charge transfer from molecules to metals, and charge density: topological analyses, the Multiwfn program used to shows LOL, ELF, DOS, NCI, RDG to calculating the electron density: Monte Carlo (MC) simulations in acidic environment (250H2O, 8 (Cl– and H3O+), and dry environment on the Fe (110) surface. In LOL maps, the white circles surrounding the middle of the H atoms point out that the electron density is higher than the highest limit of the color scale (0.8). The data MC suggests that the acidic environment is substantially more negative adsorption energy ~ –7577.0 kcal/mol for corrosive than the dry environment. The results show that these novel compounds have promising inhibitory properties, underlining their potential for practical applications in corrosion prevention.