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• W2619845870 abstract "The reaction mechanisms of PAH formation from phenyl radical (C 6 H 5 ) to naphthalene via C 2 H 3 (C 2 H 3 -Path) and C 4 H 4 (C 4 H 4 -Path) were investigated by the G3(MP2, CC) method. The hydrogen abstraction, ring closure, cis–trans isomerization, and disproportionation reactions were considered, as well as their occurred sequence. The results showed that H-abstraction reactions occurred more easily than H-dissociation reactions. The cis–trans conversion reactions in sub-routes of C 2 H 3 -Path and C 4 H 4 -Path provided the largest barriers of 51, 53, and 36 kcal/mol along their routes, which illustrated that the cis–trans isomerization was energetically costly in the PAH formation process. The entrance barriers of C 2 H 2 -Path, C 2 H 3 -Path, and C 4 H 4 -Path are 6, 8, and 3 kcal/mol, respectively, which indicates that it is easier to add C 4 H 4 to C 6 H 5 compared with adding C 2 H 2 to C 2 H 3 . C 2 H 3 additions were highly exothermic with reaction energies greater than 110 kcal/mol, and compared with C 2 H 2 additions, C 2 H 3 additions were irreversible. However, C 2 H 2 -Path, C 2 H 3 -Path and C 4 H 4 -Path involved energy barriers of 20, 32, and 36 kcal/mol, respectively. Considering the high temperature in combustion and the approximate concentrations of C 2 H 3 and C 4 H 4 , all three of these pathways could lead to naphthalene in some combustion flames." @default.
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• W2619845870 date "2017-08-01" @default.
• W2619845870 modified "2023-09-23" @default.
• W2619845870 title "Naphthalene formation pathways from phenyl radical via vinyl radical (C₂H₃) and vinylacetylene (C₄H₄): computational studies on reaction mechanisms and kinetics" @default.
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• W2619845870 doi "https://doi.org/10.1139/cjc-2017-0090" @default.
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