Anti-corrosion characteristics of ampicillin and flucloxacillin drugs: A theoretical study

Year 2023, Volume: 65 Issue: 2, 29 - 35, 29.12.2023

Gökhan Gece , Semra Bilgiç

Abstract

To determine the inhibition efficiency of a corrosion inhibitor, multiple experimental measurements need to be carried out, which is a time-consuming and resource-intensive task. On the other hand, quantum chemical methods are useful research tools for corrosion scientists. In this study, the corrosion inhibition effects of ampicillin and flucloxacillin at the molecular level were evaluated considering some descriptors by density functional theory (DFT) at B3LYP/6-311++G(d,p) level.

Keywords

Corrosion, inhibition, density functional theory, ampicillin, flucloxacillin

References

• Quraishi, M.A., Chauhan, D.S., Saji, V.S., Heterocyclic Organic Corrosion Inhibitors, Elsevier, Amsterdam, 2020.
• Gece, G., Drugs: A review of promising novel corrosion inhibitors, Corrosion Science, 53 (12) (2011), 3873-3898. https://doi.org/10.1016/j.corsci.2011.08.006.
• Vaszilcsin, N., Duca, D.A., Flueraş, A., Dan, M.L., Expired drugs as inhibitors in electrochemical processes – a mini-review, Studia UBB Chemia, 3 (2019), 17–32. https://doi.org/10.24193/subbchem.2019.3.02.
• Fadila, B., Sihem, A., Sameh, A., Kardas, G., A study on the inhibition effect of expired amoxicillin on mild steel corrosion in 1N HCl, Materials Research Express, 6 (2019), 046419. https://doi.org/10.1088/2053-1591/aafcd7.
• Alfakeer, M., Abdallah, M., Fawzy, A., Corrosion inhibition effect of expired ampicillin and flucloxacillin drugs for mild steel in aqueous acidic medium, International Journal of Electrochemical Science, 15 (2020) 3283-3297. https://doi.org/10.20964/2020.04.09.
• Gece, G., The use of quantum chemical methods in corrosion inhibitor studies, Corrosion Science, 50 (11) (2008), 2981-2992. https://doi.org/10.1016/j.corsci.2008.08.043.
• Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., et al., Gaussian 09, Revision C.01., Wallingford CT, Gaussian, Inc., 2009.
• Malinowski, S., Wrobel, M., Woszuk, A., Quantum chemical analysis of the corrosion inhibition potential by aliphatic amines, Materials, 14 (2021), 6197. https://doi.org/10.3390/ma14206197.
• Gece, G., Inhibition of steel corrosion by some Schiff and Mannich bases: a theoretical evaluation, Voprosy Khimii i Khimicheskoi Tekhnologii, 4 (2021), 27-34. https://doi.org/10.32434/0321-4095-2021-137-4-27-34.
• Lukovits, I., Kalman, E., Zucchi, F., Corrosion inhibitors – correlation between electronic structure and efficiency, Corrosion, 57 (2001), 3-8. https://doi.org/10.5006/1.3290328.
• Çakır, B., Emregül, K.C., A theoretical approach to the inhibitive effect of two new Schiff base compounds, Commun. Fac. Sci. Univ. Ank. Ser. B Chemistry and Chemical Engineering, 64 (2022) 1-19.