Pathways of the Para-Pyridyl Reaction with Molecular Oxygen: Theoretical Study

被引：0

作者：

Savchenkova, A. S. ^{[1
]}

Golenko, A. M. ^{[1
]}

Chechet, I. V. ^{[1
]}

Matveev, S. S. ^{[1
]}

Matveev, S. G. ^{[1
]}

Konnov, A. A. ^{[2
]}

Mebel, A. M. ^{[1
,3
]}

机构：

[1] Korolev Samara Natl Res Univ, Samara 443086, Russia

[2] Lund Univ, S-21200 Lund, Sweden

[3] Florida Int Univ, Miami, FL USA

来源：

COMBUSTION EXPLOSION AND SHOCK WAVES | 2024年 / 60卷 / 04期

基金：

俄罗斯科学基金会;

关键词：

pyridyl; quantum-chemical calculation; interaction with O-2; THERMAL-DECOMPOSITION; KINETICS; PYROLYSIS; NITROGEN;

D O I：

10.1134/S0010508224040051

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

The formation of nitrogen oxides during combustion of coal or biofuel containing fuel-bound nitrogen is an important environmental problem. As the simplest model system used to describe coal combustion, one can use a pyridine molecule, which, on one hand, has an aromatic structure and, on the other hand, contains a nitrogen atom in its structure. This paper describes a theoretical study of the reaction of para-pyridyl interaction with molecular oxygen. A potential energy surface of the para-pyridyl reaction with molecular oxygen is constructed. The para-pyridyl radical barrierlessly attaches an oxygen molecule with formation of the PyOO radical, and then the reaction can follow one of three paths, leading to four possible products: 3H-pyrrole-3-one, HCO + HCN, 1 lambda(2)-pyrrole, and 1 lambda(3), 4-oxazine.

引用

页码：450 / 453

页数：4