Sghyar Riham, Rhazi Yassine, Aloui Mourad, Lahyaoui Mouad, Elmrayej Hajar, Elmsellem Hicham, Abdellaoui Omar, Aflak Noura, Moussaoui Oussama, Alanazi Mohammed M, Kabra Atul, Hadrami El Mestafa El, Mabrouk El Houssine, Sebbar Nada Kheira
Laboratory of Applied Organic Chemistry, Faculty of Science and Techniques, Sidi Mohamed Ben Abdellah University, B.P. 2202, Routed Imouzzer, Fez 30050, Morocco.
Equipe de Chimie Organique Appliquée à la Valorisation des Ressources Naturelles et Protection de l'Environnement, Laboratoire de Chimie et Microbiologie Appliquées et Biotechnologies, FS, Abdelmalek Essaadi University, Tetouan B.P. 2117, Morocco.
ACS Omega. 2025 Jan 6;10(2):2069-2080. doi: 10.1021/acsomega.4c08367. eCollection 2025 Jan 21.
The objective of the study was to synthesize tetrazole molecules featuring nitro groups positioned at the para and meta locations. We aimed to assess their effectiveness in inhibiting corrosion of mild steel in a 1 M HCl solution at 298 K. Tetrazoles with 2,5-disubstitution were created using [3 + 2] cycloaddition and N-alkylation techniques, with a particular emphasis on synthesizing molecules that contain nitro groups. Tafel polarization experiments, which employ the polarization curve approach, were used to assess the effectiveness of corrosion inhibition. Furthermore, quantum chemical calculations using density functional theory and Monte Carlo simulations were used to investigate the connection between the molecular structure of the produced tetrazoles and their efficacy as corrosion inhibitors. The results showed that the 2,5-disubstituted tetrazoles exhibited high corrosion inhibition efficiencies, with compounds and achieving inhibition rates of 82.7 and 94.6%, respectively, at a concentration of 10 M. The Tafel polarization results confirmed the effectiveness of the synthesized tetrazoles, while the theoretical calculations supported the experimental outcomes, establishing a strong correlation between their molecular structure and corrosion inhibition performance.
该研究的目的是合成在对位和间位带有硝基的四唑分子。我们旨在评估它们在298 K下1 M HCl溶液中抑制低碳钢腐蚀的有效性。使用[3 + 2]环加成和N-烷基化技术制备了2,5-二取代的四唑，特别着重于合成含有硝基的分子。采用极化曲线方法的塔菲尔极化实验用于评估缓蚀效果。此外，使用密度泛函理论的量子化学计算和蒙特卡罗模拟来研究所制备的四唑分子结构与其作为缓蚀剂的功效之间的联系。结果表明，2,5-二取代的四唑表现出高的缓蚀效率，在浓度为10 M时，化合物 和 分别达到82.7%和94.6%的抑制率。塔菲尔极化结果证实了合成的四唑的有效性，而理论计算支持了实验结果，确立了它们的分子结构与缓蚀性能之间的强相关性。
