Akademik Veri Yönetim Sistemi
International Journal of Chemistry and Technology (IJCT), cilt.10, sa.1, ss.1-9, 2026 (TRDizin)
Quantum chemical methods were used in this study to evaluate the corrosion inhibition performance of tetrazole (T) and four of its derivatives—5-mercapto-1-methyl-tetrazole (5Mc-1Me-T), 5-mercapto-1-phenyl-tetrazole (5Mc-1Ph-T), 5-amino-tetrazole (5NH2 - T), and 5-phenyl-tetrazole (5Ph-T)—on copper (Cu) surfaces. Utilizing Density Functional Theory (DFT) with the B3LYP/6- 311++G(2d,2p) basis set, we were computed key quantum chemical descriptors. These include energies of the highest occupied molecular orbital (EHOMO) and the lowest unoccupied molecular orbital (ELUMO), the energy gap (ΔE), ionization potential (IE), electronegativity (χ), chemical hardness (η), and chemical softness (σ). Additionally, molecular electrostatic potential (ESP) maps and frontier molecular orbital distributions were visualized. The study aims to elucidate the relationship between calculated parameters and the experimental inhibition efficiencies, providing a theoretical foundation for understanding corrosion protection mechanisms and guiding the design of novel, eco-friendly inhibitors.