期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 122, 期 49, 页码 9563-9571出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.8b09640
关键词
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资金
- German Science Foundation, DFG [Graduiertenkolleg GRK 2112]
- LASERLAB-EUROPE, European Union's Horizon 2020 research and innovation programme [654148]
- Swiss Federal Office for Energy (BFE) [SI/501269-01]
- Nederlandse Organisatie voor Wetenschappelijk Onderzoek (NWO)
ortho-Benzyne, a Kekule-type biradical is considered to be a key intermediate in the formation of polycyclic aromatic hydrocarbons (PAH) and soot. In the present work we study the ortho-benzyne self-reactions in a hot microreactor and identify the high-temperature products by IR/UV spectroscopy and by photoion mass-selected threshold photoelectron spectroscopy (ms-TPES) in a free jet. Ms-TPES confirms formation of ortho-benzyne as generated from benzocyclobutenedione, as well as benzene, biphenylene, diacetylene, and acetylene, originating from the reaction o-C6H4 -> HCC-CCH + C2H2, and CH3. PAH molecules like naphthalene, 2-ethynylnaphthalene, fluorene, phenanthrene, and triphenylene are identified based on their IR/UV spectra. By comparison with recent computations their formation starting from o-benzyne can be readily understood and supports the importance of the biradical addition (1,4-cycloaddition followed by fragmentation) pathway to PAH molecules, recently proposed by Comandini et al.
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