Corrosion inhibitors. Part II: Quantum chemical studies on the corrosion inhibition of steel in acidic medium by some triazole, oxadiazole and thiadiazole derivatives was written by El Ashry, El Sayed H.;El Nemr, Ahmed;Esawy, Sami A.;Ragab, Safaa. And the article was included in Electrochimica Acta in 2006.SDS of cas: 15420-02-7 This article mentions the following:
The corrosion inhibition efficiencies of some triazole, oxadiazole and thiadiazole derivatives for steel in an acid medium have been studied by using AM1, PM3, MINDO/3 and MNDO semi-empirical SCF MO methods. Geometric structures, total neg. charge on the mol., highest occupied mol. energy level, lowest unoccupied mol. energy level, core-core repulsion, dipole moment, linear solvation energy terms, mol. volume and dipolar-polarization were correlated with the corrosion inhibition efficiency. Four equations were proposed to calculate the corrosion inhibition efficiency. The agreement with exptl. data was satisfactory, and the standard deviation between the calculated and exptl. results ranged between 闂?.03 and 闂?.18. The inhibition efficiency was closely related to the orbital energies and dipole moment. The correlation between quantum parameters and exptl. inhibition efficiency has been validated by single point calculations for the semi-empirical AM1 structures using B3LYP/6-31G** as a higher level of theory. The proposed equations were used to predict the corrosion inhibition efficiency of some related structures to select mols. of possible activity from a presumable library of compounds In the experiment, the researchers used many compounds, for example, 2,5-Di(pyridin-4-yl)-1,3,4-oxadiazole (cas: 15420-02-7SDS of cas: 15420-02-7).
2,5-Di(pyridin-4-yl)-1,3,4-oxadiazole (cas: 15420-02-7) belongs to pyridine derivatives. Pyridines are an important class of heterocycles and occur in polysubstituted forms in many naturally occurring biologically active compounds, drug molecules and chiral ligands. Many analogues of pyridine are known where N is replaced by other heteroatoms . Substitution of one C闂備胶鍋ㄩ崕鎻掝嚕?in pyridine with a second N gives rise to the diazine heterocycles (C4H4N2), with the names pyridazine, pyrimidine, and pyrazine.SDS of cas: 15420-02-7