Quantum Chemical Study of Some Basic Organic Compounds as the Corrosion Inhibitors

The corrosion inhibitor activities of 10 molecules (Benzene (C1), Phenol (C2), Toluene (C3), Benzoic acid (C4), Acetophenone (C5), Chlorobenzene (C6), Bromobenzene (C7), Benzaldehyde (C8), Naphthalene (C9), and Anthracene (C10) were investigated using quantum mechanical methods. energy the highest occupied molecular orbital (EHOMO), lowest (ELUMO), bandgap (E = ELUMO - EHOMO), dipole moment (μ) all estimated in this study. parameters mentioned can provide information about efficiency organic compounds. In addition, density functional theory (DFT) was used to determine geometry as well electronic properties Physical such chemical hardness (ɳ), softness (σ), electronegativity (χ) determined B3LYP/6-31G (d, p). As chemistry like fraction electrons transported (ΔN) between iron surface titled compounds have been calculated. This research also aimed find which variables a significant linear relationship with inhibitory performance. According results, behavior organic-based inhibitors is related effectiveness good measured during process. result, be predicted without need for an experiment.