Reaction mechanism of pyridine radicals with molecular oxygen : A theoretical study
(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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https://lup.lub.lu.se/record/eec01c71-4ab5-4793-8c10-1b3c321d8ffa
- author
- Savchenkova, A. S. ; Chechet, I. V. ; Matveev, S. G. ; Konnov, A. A. LU and Mebel, A. M.
- organization
- publishing date
- 2024-11
- 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}}, }