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
| Autor: | Ahmad Nozad Golikand, Mohammad Hossein Keshavarz, Zeinab Shirazi, Karim Esmaeilpour |
|---|---|
| Rok vydání: | 2017 |
| Předmět: |
Materials science
Hydrogen Organic Chemistry Metals and Alloys Triazole Oxadiazole chemistry.chemical_element 02 engineering and technology Function (mathematics) 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences Surfaces Coatings and Films Corrosion Root mean square chemistry.chemical_compound chemistry Derivative (finance) Computational chemistry Molecular descriptor Materials Chemistry Organic chemistry 0210 nano-technology |
| Zdroj: | Protection of Metals and Physical Chemistry of Surfaces. 53:359-372 |
| ISSN: | 2070-206X 2070-2051 |
| DOI: | 10.1134/s2070205117020228 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full text from SpringerLink