Oxidation Reaction of Dihydroazolopyridines: Quantum Chemical Study

ABSTRACT The quantum chemical study of the oxidation reaction of the 1,4‐dihydropyridine and series of dihydroazolopyridines has been undertaken. The one‐electron transfer processes as a key reaction stages and corresponding ionization potentials (I HetH2 and I HetH• ) have been discussed. The azole ring effect on the electronic structure of the partially hydrogenated ring in the initial molecules and radicals as well as ionization potentials have been analyzed. The difference in the pyridine‐like and pyrrole‐like nitrogen atoms effect on the oxidation process has been observed.