Theoretical studies of triazolinediones as reusable reagents for the oxidation of 1,4-dihydropyridines and dihydro-1H-pyrazoles via an anomeric based oxidation

The modeling of the reactions of 4-propyl-1,2,4-triazole-3,5-dione as oxidizing agent for theoxidation of 1,4-dihydropyridines and 4-(p-chloro)phenyl-1,3,4-triazole-3,5-dione as an effective oxidizing agent for the oxidation of 1,4,5-triphenyl-4,5-dihydro-1H-pyrazole was performed on the basis of the anomeric based effect (Figures 1 and 2). The modeling and the appropriate calculations on the structures of the precursors, the different positions of the transition states (TS) of the reactions, intermediates and the products have undertaken by DFT-B3LYP/6-31G* method [1]. The theoretical study shows that stepwise anomeric based oxidation (ABO) have suitable structures than concerted pathway. The different aspects of this study were investigated and the obtained resultsare presented.