Specific molecular properties have been theoretically and experimentally evaluated for selecting a corrosion inhibitor. In the theoretical case, for example, the ability to donate electrons, which is related to the frontier orbitals and their ionization potential as well as its electronic affinity, have been widely studied. However, other molecular properties could be also evaluated in order to determine the effectiveness of corrosion inhibitor. In this frame, the adsorption capacity on the metallic surface by the inhibitor can be also theoretically evaluated in order to understand the self-assembly monolayer (dimers formed by the inhibitor), which acts as a barrier that decreases the kinetics of the metallic corrosion process. Electronic descriptors using three functionals B3LYP, BHandLYP and BLYP showed good correlations with experimental data. Starting from the best results of the correlations, dimer structures were studied and evaluated on their influence on the corrosion inhibiting ability. Thus, the proposal indicated possible forms of film formation and possible stronger interactions that influence film formation. This new approach of studies using dimers to evaluate the inhibitor profile of the molecule, revealed to be a promising proposal for computational protocols for studies of corrosion inhibitors.

为了选择腐蚀抑制剂，已经在理论上和实验上评估了特定的分子特性。例如，在理论情况下，捐赠电子的能力与前沿轨道及其电离势及其电子亲和力有关，已被广泛研究。然而，也可以评估其他分子特性以确定腐蚀抑制剂的有效性。在此框架中，还可以从理论上评估抑制剂在金属表面的吸附能力，以了解自组装单层（由抑制剂形成的二聚体），其充当降低金属腐蚀过程动力学的屏障. 使用三个泛函 B3LYP、BHandLYP 和 BLYP 的电子描述符与实验数据显示出良好的相关性。从相关性的最佳结果开始，研究并评估二聚体结构对腐蚀抑制能力的影响。因此，该提案指出了可能的成膜形式和可能影响成膜的更强相互作用。这种使用二聚体来评估分子抑制剂谱的新研究方法表明，对于腐蚀抑制剂研究的计算协议来说，这是一个很有前途的提议。