二氢偶氮吡啶的氧化反应：量子化学研究

IF 1.9 4区化学 Q2 CHEMISTRY, ORGANIC

Journal of Physical Organic Chemistry Pub Date : 2025-04-25 DOI:10.1002/poc.70016

Mariia O. Shyshkina, Serhiy M. Desenko

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引用次数: 0

摘要

对1,4-二氢吡啶与系列二氢偶氮吡啶的氧化反应进行了量子化学研究。讨论了作为关键反应阶段的单电子转移过程和相应的电离势（IHetH2和IHetH•）。分析了唑环对部分氢化环初始分子和自由基的电子结构及电离势的影响。观察了类吡啶氮原子和类吡咯氮原子对氧化过程影响的差异。

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Oxidation Reaction of Dihydroazolopyridines: Quantum Chemical Study

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.

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来源期刊

Journal of Physical Organic Chemistry 化学-物理化学

CiteScore

3.60

自引率

11.10%

发文量

161

审稿时长

2.3 months

期刊介绍： The Journal of Physical Organic Chemistry is the foremost international journal devoted to the relationship between molecular structure and chemical reactivity in organic systems. It publishes Research Articles, Reviews and Mini Reviews based on research striving to understand the principles governing chemical structures in relation to activity and transformation with physical and mathematical rigor, using results derived from experimental and computational methods. Physical Organic Chemistry is a central and fundamental field with multiple applications in fields such as molecular recognition, supramolecular chemistry, catalysis, photochemistry, biological and material sciences, nanotechnology and surface science.