Work

Oxidation Reaction of Dihydroazolopyridines: Quantum Chemical Study

Year: 2025

Type: article

Abstract: 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 (IHetH2 and IHetH•) 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.

Source: Journal of Physical Organic Chemistry

DOI: 10.1002/poc.70016

Authors: Mariia O. Shyshkina, Serhiy M. Desenko

Institution: State Scientific Institution “Institute for Single Crystals” of National Academy of Sciences of Ukraine

Language: English

Topic: Chemical Reaction Mechanisms

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: bronze

Funder: National Academy of Sciences of Ukraine

Award: G6742842946