Department of Chemistry, Ahmadu Bello University, Zaria, Kaduna State, Nigeria.
J Mol Model. 2011 Apr;17(4):633-47. doi: 10.1007/s00894-010-0749-x. Epub 2010 Jun 4.
Experimental aspect of the inhibition of the corrosion of mild steel by oxaldehydes was carried out using gravimetric, gasometric and thermometric methods while the theoretical studies were carried out using quantum chemical principle and quantitative structure activity relation (QSAR) approaches. The results obtained indicated that the studied oxaldehydes are good inhibitors for the corrosion of mild steel in HCl solutions. The adsorption of the inhibitors on mild steel surface is spontaneous, exothermic and is consistent with the assumptions of Langmuir adsorption isotherm. Excellent correlations were found between the calculated quantum chemical parameters and experimental inhibition efficiencies of the studied compounds. Correlations between theoretical and experimental inhibition efficiencies (for the different Hamiltonians, namely, PM6, PM3, AM1, RM1 and MNDO) were very close to unity. Condensed Fukui function and condensed softness have been used to determine the sites for electrophilic and nucleophilic attacks on each of the inhibitors.
采用重量法、量气法和量热法对醛类抑制低碳钢腐蚀的实验方面进行了研究，同时还使用量子化学原理和定量结构活性关系（QSAR）方法进行了理论研究。结果表明，所研究的醛类在 HCl 溶液中对低碳钢的腐蚀具有良好的抑制作用。抑制剂在低碳钢表面的吸附是自发的、放热的，符合 Langmuir 吸附等温线的假设。在所研究化合物的计算量子化学参数与实验抑制效率之间发现了极好的相关性。理论和实验抑制效率之间的相关性（对于不同的哈密顿量，即 PM6、PM3、AM1、RM1 和 MNDO）非常接近 1。凝聚福井函数和凝聚软度已被用于确定每个抑制剂上亲电和亲核攻击的位置。
