Reactive localized π-radicals on rim-based pentagonal rings: Properties and concentration in flames

Autor:	Dingyu Hou, Gustavo Leon, Laura Pascazio, Angiras Menon, Jacob W. Martin, Markus Kraft, Xiaoqing You
Rok vydání:	2021
Předmět:	Materials science Hydrogen Mechanical Engineering General Chemical Engineering Radical Batch reactor chemistry.chemical_element Aromaticity Electronic structure Photochemistry medicine.disease_cause Soot chemistry medicine Physical and Theoretical Chemistry
Zdroj:	Proceedings of the Combustion Institute. 38:565-573
ISSN:	1540-7489
Popis:	The impact of localized π-radicals on soot formation is explored by considering their electronic structure and computing their relative concentrations in flame conditions. Electronic structure calculations reveal that the presence of localized π-radicals on rim-based pentagonal rings is due to aromaticity. We further calculated a complete mechanism for the formation and elimination of the site from hydrogen additions and abstractions. A batch reactor with flame concentrations of H• and H2 was used to determine the time-dependent concentration of localized π-radicals. Low temperatures ( 10 − 6 − 10 − 7 ) in below
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::e2826b6af6aefd53528b9104770763c8 https://doi.org/10.1016/j.proci.2020.07.042 Zobrazit plný text záznamu Full Text from ScienceDirect