dft and molecular dynamics study of 6,7-difluoro-2,3-diphenylquinoxaline as a corrosion inhibitor for mild steel

6,7-difluoro-2,3-diphenylquinoxaline (67d) has been studied for its corrosion inhibition performance on mild steel in aggressive environments. its effectiveness is attributed to specific structural properties that facilitate adsorption onto metallic surfaces, forming protective barriers. as a heterocyclic compound, 67d’s inhibition efficiency is driven by its electron-donating and electron-accepting capabilities, as well as the presence of conjugated systems and electronegative heteroatoms. through a combined approach of density functional theory (dft) and molecular dynamics (md) simulations, this study evaluated key quantum chemical descriptors such as ehomo, elumo, energy gap (δe), electronegativity, and fukui functions. these analyses revealed the dual electron-donating and accepting capabilities of 67d, primarily influenced by its diphenyl moiety and quinoxaline core, which significantly enhance adsorption efficiency. md simulations confirmed strong chemisorption of the fluorinated diphenyl-quinoxaline, with an adsorption energy of -157.10 kcal/mol, highlighting strong, and stable binding to the fe(110) surface. the structural adaptability of 67d underscores its potential as a highly effective corrosion inhibitor. this work established the groundwork for future experimental studies and the development of advanced inhibitors tailored to address challenges in aggressive industrial environments.