Formation pathways of polycyclic aromatic hydrocarbons (PAHs) in butane or butadiene flames

The reaction pathways from phenyl radicals to phenanthrene (A 3 ) and pyrene (A 4 ) via C 2 H 3 and C 4 H 4 additions were investigated using the G3(MP2, CC) method. Rate constants of elementary reactions were calculated. The influence of additions, H-abstraction ways and reactive sites on the react...

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Veröffentlicht in:	RSC advances 2021-02, Vol.11 (1), p.5629-5642
Hauptverfasser:	Zhang, Tingting, Mu, Guizhi, Zhang, Shourong, Hou, Jialin
Format:	Artikel
Sprache:	eng
Schlagworte:	Butadiene Chemistry Chemistry, Multidisciplinary Combustion chemistry Low temperature Phenanthrene Physical Sciences Polycyclic aromatic hydrocarbons Rate constants Science & Technology
Online-Zugang:	Volltext
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