Gómez Badhin, Likhanova N V, Domínguez-Aguilar M A, Martínez-Palou R, Vela Alberto, Gazquez José L
Programa de Ingeniería Molecular, Competencia de Química Aplicada, Instituto Mexicano del Petróleo, Eje Central Lazaro Cardenas No. 152, San Bartolo Atepehuacan, México, D. F., 07730, México.
J Phys Chem B. 2006 May 11;110(18):8928-34. doi: 10.1021/jp057143y.
Four molecules that have been proven to act as corrosion inhibitors of mild steel in acidic media are studied. The inhibitive efficiency of these molecules is explained by means of electronic structure calculations of the protonated species that seem to represent better the actual situation of the experimental conditions. By assuming that the interaction between the inhibitor and the metallic surface occurs through donation and back-donation, it is shown, with a simple charge transfer model, that the interaction energy is favored when hardness increases, in agreement with the experimentally observed inhibition efficiencies. A local analysis with Hirshfeld condensed Fukui functions, and local Fukui functions, provides further support to the donation and back-donation mechanism.
研究了四种已被证明在酸性介质中可作为低碳钢缓蚀剂的分子。通过对质子化物种进行电子结构计算来解释这些分子的缓蚀效率，质子化物种似乎能更好地代表实验条件下的实际情况。通过假设缓蚀剂与金属表面之间的相互作用是通过给予和反馈给予发生的，利用一个简单的电荷转移模型表明，当硬度增加时，相互作用能更有利，这与实验观察到的缓蚀效率一致。用Hirshfeld凝聚福井函数和局部福井函数进行的局部分析，为给予和反馈给予机制提供了进一步的支持。
