Research Article

Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives

Number: 10 June 15, 2026
EN

Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives

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.

Keywords

Supporting Institution

Erciyes University Scientific Research Projects Coordination Office

Thanks

This study was supported by the Erciyes University Scientific Research Projects Coordination Office with project number FAPD-2026-15837.

References

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Details

Primary Language

English

Subjects

Classical Physics (Other), Chemical Engineering (Other), Materials Engineering (Other)

Journal Section

Research Article

Publication Date

June 15, 2026

Submission Date

February 6, 2026

Acceptance Date

June 1, 2026

Published in Issue

Year 2026 Number: 10

APA
Yılmazer, M. İ., & Saraçoğlu, M. (2026). Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives. International Journal of Chemistry and Technology, 10, 1-9. https://doi.org/10.32571/ijct.1883644
AMA
1.Yılmazer Mİ, Saraçoğlu M. Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives. Int. J. Chem. Technol. 2026;(10):1-9. doi:10.32571/ijct.1883644
Chicago
Yılmazer, Mehmet İzzettin, and Murat Saraçoğlu. 2026. “Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives”. International Journal of Chemistry and Technology, nos. 10: 1-9. https://doi.org/10.32571/ijct.1883644.
EndNote
Yılmazer Mİ, Saraçoğlu M (June 1, 2026) Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives. International Journal of Chemistry and Technology 10 1–9.
IEEE
[1]M. İ. Yılmazer and M. Saraçoğlu, “Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives”, Int. J. Chem. Technol., no. 10, pp. 1–9, June 2026, doi: 10.32571/ijct.1883644.
ISNAD
Yılmazer, Mehmet İzzettin - Saraçoğlu, Murat. “Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives”. International Journal of Chemistry and Technology. 10 (June 1, 2026): 1-9. https://doi.org/10.32571/ijct.1883644.
JAMA
1.Yılmazer Mİ, Saraçoğlu M. Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives. Int. J. Chem. Technol. 2026;:1–9.
MLA
Yılmazer, Mehmet İzzettin, and Murat Saraçoğlu. “Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives”. International Journal of Chemistry and Technology, no. 10, June 2026, pp. 1-9, doi:10.32571/ijct.1883644.
Vancouver
1.Mehmet İzzettin Yılmazer, Murat Saraçoğlu. Quantum Chemical Investigation of the Inhibitory Properties of Some Tetrazole Derivatives. Int. J. Chem. Technol. 2026 Jun. 1;(10):1-9. doi:10.32571/ijct.1883644