Impact of 3-bromopropylamine hydrobromide on the suppression of low-carbon steel corrosion in acidic environments: Theoretical and experimental DFT analysis

Sura Hamid Kathim; Blqees Raheem Odhafa; Mohammed Rashid Znad; Athra G. Sager; Raheem A. H. Al-Uqaily

doi:10.18596/jotcsa.1819221

Impact of 3-bromopropylamine hydrobromide on the suppression of low-carbon steel corrosion in acidic environments: Theoretical and experimental DFT analysis

Abstract

The gravimetric and potentiodynamic polarization methods were employed to investigate the corrosion resistance of low-carbon steel in a 1 M HCl solution with 3-bromopropylamine hydrobromide as an inhibitor at varying concentrations. In acidic solutions, the inhibition efficiency (IE) % was high. As the temperature increases, efficiency tends to decrease. The best results for both polarization and weight loss were obtained with 400 ppm of inhibitor at 30°C. Since the inhibitor forms a layer on the p-surface, the presence of an amine, hydrobromide, and bromine in the structure, which is crucial for the adsorption process, yields acceptable results in terms of corrosion inhibition efficiency for both approaches. Numerous studies have indicated that 3-bromopropylamine hydrobromide is one of the most effective inhibitors. Thermodynamic parameters, enthalpy, adsorption free energy, and entropy change were determined. The results showed good agreement with other studies. The inhibitor’s theoretical state, as determined by DFT, was also examined because, as previously discovered by a program, theoretical corrosion inhibition is dependent on several variables, including electronegativity, total hardness, softness, ionization energy, dipole moment, energy gap, and the percentage of transferred electrons. “LUMO” energy of the lowest occupied molecular orbital and “HOMO” energy of the highest-occupied molecular orbital. Furthermore, the total electrostatic potential (ESP) and the total electron density (TED) of the inhibitor were computed. According to quantum-chemical analysis, 3-bromopropylamine hydrobromide forms a durable protective layer on the iron surface, demonstrating good adsorption capacity through electron transfer and dual donor-acceptor interactions.

Keywords

References

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Details

Primary Language

English

Subjects

Chemical Thermodynamics and Energetics

Journal Section

Research Article

Authors

Sura Hamid Kathim ^*
0009-0009-3853-751X
Iraq

Blqees Raheem Odhafa This is me
Iraq

Mohammed Rashid Znad This is me
Iraq

Athra G. Sager This is me
Iraq

Raheem A. H. Al-Uqaily This is me
Iraq

Publication Date

June 3, 2026

Submission Date

November 6, 2025

Acceptance Date

March 24, 2026

Published in Issue

Year 2026 Volume: 2026 Number: 2

DOI

https://doi.org/10.18596/jotcsa.1819221

IZ

https://izlik.org/JA84AR52SM

Cite

RIS / Bibtex

APA

Hamid Kathim, S., Odhafa, B. R., Znad, M. R., Sager, A. G., & Al-Uqaily, R. A. H. (2026). Impact of 3-bromopropylamine hydrobromide on the suppression of low-carbon steel corrosion in acidic environments: Theoretical and experimental DFT analysis. Journal of the Turkish Chemical Society Section A: Chemistry, 2026(2), 1-12. https://doi.org/10.18596/jotcsa.1819221

AMA

1.Hamid Kathim S, Odhafa BR, Znad MR, Sager AG, Al-Uqaily RAH. Impact of 3-bromopropylamine hydrobromide on the suppression of low-carbon steel corrosion in acidic environments: Theoretical and experimental DFT analysis. JOTCSA. 2026;2026(2):1-12. doi:10.18596/jotcsa.1819221

Chicago

Hamid Kathim, Sura, Blqees Raheem Odhafa, Mohammed Rashid Znad, Athra G. Sager, and Raheem A. H. Al-Uqaily. 2026. “Impact of 3-Bromopropylamine Hydrobromide on the Suppression of Low-Carbon Steel Corrosion in Acidic Environments: Theoretical and Experimental DFT Analysis”. Journal of the Turkish Chemical Society Section A: Chemistry 2026 (2): 1-12. https://doi.org/10.18596/jotcsa.1819221.

EndNote

Hamid Kathim S, Odhafa BR, Znad MR, Sager AG, Al-Uqaily RAH (June 1, 2026) Impact of 3-bromopropylamine hydrobromide on the suppression of low-carbon steel corrosion in acidic environments: Theoretical and experimental DFT analysis. Journal of the Turkish Chemical Society Section A: Chemistry 2026 2 1–12.

IEEE

[1]S. Hamid Kathim, B. R. Odhafa, M. R. Znad, A. G. Sager, and R. A. H. Al-Uqaily, “Impact of 3-bromopropylamine hydrobromide on the suppression of low-carbon steel corrosion in acidic environments: Theoretical and experimental DFT analysis”, JOTCSA, vol. 2026, no. 2, pp. 1–12, June 2026, doi: 10.18596/jotcsa.1819221.

ISNAD

Hamid Kathim, Sura - Odhafa, Blqees Raheem - Znad, Mohammed Rashid - Sager, Athra G. - Al-Uqaily, Raheem A. H. “Impact of 3-Bromopropylamine Hydrobromide on the Suppression of Low-Carbon Steel Corrosion in Acidic Environments: Theoretical and Experimental DFT Analysis”. Journal of the Turkish Chemical Society Section A: Chemistry 2026/2 (June 1, 2026): 1-12. https://doi.org/10.18596/jotcsa.1819221.

JAMA

1.Hamid Kathim S, Odhafa BR, Znad MR, Sager AG, Al-Uqaily RAH. Impact of 3-bromopropylamine hydrobromide on the suppression of low-carbon steel corrosion in acidic environments: Theoretical and experimental DFT analysis. JOTCSA. 2026;2026:1–12.

MLA

Hamid Kathim, Sura, et al. “Impact of 3-Bromopropylamine Hydrobromide on the Suppression of Low-Carbon Steel Corrosion in Acidic Environments: Theoretical and Experimental DFT Analysis”. Journal of the Turkish Chemical Society Section A: Chemistry, vol. 2026, no. 2, June 2026, pp. 1-12, doi:10.18596/jotcsa.1819221.

Vancouver

1.Sura Hamid Kathim, Blqees Raheem Odhafa, Mohammed Rashid Znad, Athra G. Sager, Raheem A. H. Al-Uqaily. Impact of 3-bromopropylamine hydrobromide on the suppression of low-carbon steel corrosion in acidic environments: Theoretical and experimental DFT analysis. JOTCSA. 2026 Jun. 1;2026(2):1-12. doi:10.18596/jotcsa.1819221