A simple approach for assessment of the corrosion inhibition efficiency of triazole, oxadiazole and thiadiazole derivatives as a function of their concentrations without using complex computer codes

作者：Shirazi Zeinab; Keshavarz Mohammad Hossein^*; Esmaeilpour Karim; Golikand Ahmad Nozad

来源：Protection of Metals and Physical Chemistry of Surfaces, 2017, 53(2): 359-372.

DOI：10.1134/S2070205117020228

A new approach is introduced to predict the corrosion inhibition efficiency of triazole, oxadiazole and thiadiazole derivatives. In contrast to the available predictive methods, there is no need to use complex computer codes and unusual complicated molecular descriptors. The new method is based on the number of carbon, hydrogen and nitrogen atoms as well as the contribution of some effective structural parameters in the corrosion inhibition efficiency. The effect of concentration of inhibitors is inserted in the new model to predict the corrosion inhibition efficiency of a desired triazole, oxadiazole and thiadiazole derivative as a function of its concentration. For 19 compounds of these derivatives, where the computed results of four complex quantum mechanical models were available, the root mean squared (RMS) deviations of the new method is 3.23, which is lower than the computed outputs of four models. High reliability of the new method is also tested for further several compounds.

• 出版日期2017-3