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Reaction mechanism of pyridine radicals with molecular oxygen : A theoretical study

Savchenkova, A. S. ; Chechet, I. V. ; Matveev, S. G. ; Konnov, A. A. LU and Mebel, A. M. (2024) In Computational and Theoretical Chemistry 1241.
Abstract

Pyridine is a suitable surrogate of the fuel-nitrogen in flame studies. The goal of the present work was to extend the analysis of reactions of pyridyl radicals with O2. All reactions proceed following similar mechanisms, through the barrier-free addition of an O2 molecule and further development along two main paths: through barrier-free abstraction of an oxygen atom and through the formation of a seven-membered ring. The energies of the main intermediates of all three reactions, calculated relative to the pyridyl + O2 system, have similar values. All three reactions are characterized by the formation of 1λ2-pyrrole, as well as HCO, HCN, C2H2 and CO.

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author
; ; ; and
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
PES, Pyridine radicals, Quantum chemical calculation
in
Computational and Theoretical Chemistry
volume
1241
article number
114883
publisher
Elsevier
external identifiers
  • scopus:85205143945
ISSN
2210-271X
DOI
10.1016/j.comptc.2024.114883
language
English
LU publication?
yes
additional info
Publisher Copyright: © 2024 Elsevier B.V.
id
eec01c71-4ab5-4793-8c10-1b3c321d8ffa
date added to LUP
2024-12-18 12:30:38
date last changed
2025-04-04 15:13:59
@article{eec01c71-4ab5-4793-8c10-1b3c321d8ffa,
  abstract     = {{<p>Pyridine is a suitable surrogate of the fuel-nitrogen in flame studies. The goal of the present work was to extend the analysis of reactions of pyridyl radicals with O<sub>2</sub>. All reactions proceed following similar mechanisms, through the barrier-free addition of an O<sub>2</sub> molecule and further development along two main paths: through barrier-free abstraction of an oxygen atom and through the formation of a seven-membered ring. The energies of the main intermediates of all three reactions, calculated relative to the pyridyl + O<sub>2</sub> system, have similar values. All three reactions are characterized by the formation of 1λ<sup>2</sup>-pyrrole, as well as HCO, HCN, C<sub>2</sub>H<sub>2</sub> and CO.</p>}},
  author       = {{Savchenkova, A. S. and Chechet, I. V. and Matveev, S. G. and Konnov, A. A. and Mebel, A. M.}},
  issn         = {{2210-271X}},
  keywords     = {{PES; Pyridine radicals; Quantum chemical calculation}},
  language     = {{eng}},
  publisher    = {{Elsevier}},
  series       = {{Computational and Theoretical Chemistry}},
  title        = {{Reaction mechanism of pyridine radicals with molecular oxygen : A theoretical study}},
  url          = {{http://dx.doi.org/10.1016/j.comptc.2024.114883}},
  doi          = {{10.1016/j.comptc.2024.114883}},
  volume       = {{1241}},
  year         = {{2024}},
}