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Journals / International Journal of Chemistry and Technology / 2026 / Issue: 10

Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives

Mehmet İzzettin Yılmazer(Erciyes Üniversitesi)0000-0001-8790-902X
Murat Saraçoğlu(ERCIYES UNIVERSITY)0000-0003-4027-9643
Pages
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Publication Date
2026-06-15
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AI Summary & Key Takeaways

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⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
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Key Findings & Data:Utilizing Density Functional Theory (DFT) with the B3LYP/6-311++G(2d,2p) basis set, we were computed key quantum chemical descriptors.
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Conclusion & Impact: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.
🔬Design:Research Article
📍Scope:Comprehensive Sample
⚙️Variables:Copper corrosion · tetrazole derivatives · corrosion inhibitor

Abstract

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.

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Cite This Article

Yılmazer, M. İ., Saraçoğlu, M. (2026). Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives. International Journal of Chemistry and Technology, Issue: 10. https://doi.org/10.32571/ijct.1883644

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