Azyazov, V.N

Bashkirov, E.K.

Evseev, M.M.

Mebel, A.M.

Miftyakhova, D.R.

Samara University

93  Formation mechanisms of benzo(c)phenanthrene and 4-vinylpyrene in the interaction of 4-phenanthryl and vinylacetylene Miftyakhova D.R., Evseev M.M., Bashkirov E.K., Azyazov V.N., Mebel A.M. 1 Samara National Research University, Samara, Russia 2 Florida International University, Miami, FL, United States Polycyclic aromatic hydrocarbons (PAH) and soot, which generated in combustion processes, are harmful by-products. Therefore studying formation mechanisms of PAH from elementary chemical reactions initiating and propagating growth PAH at the molecular level, to successive nucleation of soot particles, particle coagulation and their surface growth, is very important research goal. The main task for understanding the molecular evolution of PAH is unraveling the elementary step of PAH expansion by one extra ring, which could be an additional six-member or five-member ring. Formation mechanisms of indene and naphthalene from benzene were detailed studied in work [1]. Therefore, the question about expansion PAH from 1 to 2 rings can be considered solved. Some information about generation anthracene and phenanthrene in reaction naphthalene radicals with vinylacetylene is also available. Therefore, it seems interesting to investigate expansion PAH from 3 to 4 rings. Process of formation benzo(c)phenanthrene and 4-vinylpyrene from 4-phenanthryl can be seen like a prototype of that elementary step evolution of PAH. Main reaction channels of interaction 4-phenanthryl with vinylacetylene were defined in this work. Transition states and local minimums (wells) were optimized. G3 energy were calculated for them. Based on this data potential energy diagram was plotted (Fig. 1 shows some part of this diagram) and rate constants and relative yields of reaction were calculated.  Fig.1 – The part of potential energy diagram with some main reaction channels 1. Mebel, A.M.; Landera, A.; Kaiser, R.I.; Formation Mechanisms of Naphthalene and Indene From the Interstellar Medium to Combustion Flames. J. Phys. Chem. A. 2017, 121(5), 901-926   

Formation mechanisms of benzo(c)phenanthrene and 4-vinylpyrene in the interaction of 4-phenanthryl and vinylacetylene

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Formation mechanisms of benzo(c)phenanthrene and 4-vinylpyrene in the interaction of 4-phenanthryl and vinylacetylene

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