Formation of Pyridyl Radicals by Hydrogen Atom Abstraction: Theoretical Study

被引：2

作者：

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

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

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

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

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

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

机构：

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

[2] Lund Univ, S-22100 Lund, Sweden

[3] Florida Int Univ, Miami, FL 33199 USA

来源：

COMBUSTION EXPLOSION AND SHOCK WAVES | 2023年 / 59卷 / 02期

基金：

俄罗斯科学基金会;

关键词：

ortho-pyridyl; meta-pyridyl; para-pyridyl; quantum-chemical simulation; SHOCK-TUBE PYROLYSIS; THERMAL-DECOMPOSITION; KINETICS;

D O I：

10.1134/S0010508223020016

中图分类号：

O414.1 [热力学];

学科分类号：

摘要：

Specific features of the pyridine structure make it a convenient model system to describe coal combustion; however, the main attention of researchers has been paid to the formation of the ortho-pyridyl, whereas the formation of meta- and para-pyridyls has been yet poorly studied. The rate constants of the formation of three pyridyl radicals originating from pyridine by hydrogen atom abstraction by another hydrogen atom are compared. The geometry of the reactants is optimized within the framework of the density functional theory with subsequent refinement of single-point energies by the ab initioG3(MP2,CC) hybrid method. The calculations show that the formation of ortho-pyridyl is more favorable, though the formation and further transformations of all three radicals should be taken into account for a detailed description of the coal combustion process.

引用

页码：125 / 128

页数：4

共 10 条

[1] GAS-PHASE PYROLYSIS OF COAL-RELATED AROMATIC-COMPOUNDS IN A COILED TUBE FLOW REACTOR .2. HETEROCYCLIC-COMPOUNDS, THEIR BENZO AND DIBENZO DERIVATIVES [J].