eng Science and Education Publishing Journal of Materials Physics and Chemistry 2333-4444 2025-11-03 13 1 16 21 10.12691/jmpc-13-1-3 JMPC20251313 article Sangar¨¦ Kassoum kassoum.sangare@usp.edu.ci 1 Coulibaly Bamoro 1 Seyhi Brahima 2 Diomand¨¦ Sekou 2 Yao-Kouassi Akoua Philom¨¨ne 3 D¨¦partement des Sciences et Technologies Agro-Industrielles, UFR Agriculture, Ressources Halieutiques et Agro-Industrie, Universit¨¦ de San-P¨¦dro, Bp 1800, San-P¨¦dro, C?te d¡¯Ivoire D¨¦partement de G¨¦osciences, UFR des Sciences Biologiques, Universit¨¦ P¨¦l¨¦foro Gon Coulibaly, Bp 1328, Korhogo, C?te d¡¯Ivoire Universit¨¦ de San-P¨¦dro, Bp 1800, San-P¨¦dro, C?te d¡¯Ivoire The aim of the current study was to perform Density Functional Theory calculations in order to investigate the corrosion inhibition capabilities of selected molecules on metal surfaces. The study focused on five 2-[(benzimidazolyl)methylthio]imidazole derivatives as potential corrosion inhibitors. Geometric optimization studies of the molecules was performed using the B3LYP/6-31+G(d,p) level of theory. Subsequently, several electronic properties, such as Frontier Molecular Orbital (FMO) energies (HUMO, LUMO), energy band gap (¦¤E), dipole moment (¦ÌD), electronegativity (¦Ö), softness (S), chemical hardness (¦Ç) and fraction of electrons transferred to the metal surface (¦¤N) were analyzed. The FMO analysis provides information on the electron donation and backdonation processes occurring between the inhibitors and the metal surfaces. Based on Gibbs free energy (¦¤G) calculation, all studied molecules exhibited thermodynamic stability (¦¤G < 0). Among them, 1-BZ-H and 2-BZ-CH? showed the highest EHOMO energies and ?N values, indicating strong electron-donating abilities and efficient adsorption on the metal. In contrast, 3-BZ-NO? showed the smallest band gap and largest dipole moment, reflecting its high reactivity due to electron backdonation and polarization effects. The molecules 4-BZ-Cl and 5-BZ-CF? showed moderate inhibitory activity, which is in accordance with their intermediate electronic properties. https://pubs.sciepub.com/jmpc/13/1/3/jmpc-13-1-3.pdf corrosion inhibitors nitrogen¨Csulfur heterocycles DFT calculation electron transfer