Azyazov, V.N.

Galimova, G.R.

Mebel, A.M.

Samara University

84  Reaction mechanism for the oxidation of C15H9 with hydroxyl Galimova G.R.1,2, Azyazov V.N.1,2, Mebel A.M.1,3  1Samara National Research University (34, Moskovskoye Shosse, Samara, Russia, 443086) 2Lebedev Physical Institute (221, Novo-Sadovaya, Samara, Russia, 443011)  3Florida International University (SW 8th St, Miami, 33199, USA) The C15H9 molecule is invoked as a soot surface site bearing five-member ring for modeling of the oxidation of soot1. Here we report the potential energy surfaces for the oxidation reaction of C15H9 by OH calculated at the G3(MP2,CC)//B3LYP/6-311G(d,p) level of theory. Fig. 1 exhibits the calculated most likely configurations resulting from the interaction of C15H9 with OH.  Fig. 1 Possible pathways for the C15H9 + OH reaction. The relative energies of stable species, intermediates, and transition states are depicted with italic numbers (in kcal/mole). The C15H9(B) + OH reaction is found to predominantly proceed by the stabilization/dissociation channel forming C15H10O (B-W1), which the further dissociates to C15H8OH + H (B-P3) or back to the C15H9(B) + OH reactants, whereas the pathway producing B-P6 directly is only minor. Removal of CO is unlikely; because the degree of embedding of a five-membered ring is deep (the five-membered ring has three common edges with the surrounding six-member rings). The presentation will also address the reaction of C15H9(A) where the embedded five-member ring has two common edges with the surrounding six-member rings, as well as oxidation reactions of C15H9(A) and C15H9(B) with atomic oxygen. References  [1] Galiya R. Galimova, Valeriy N. Azyazov, Alexander M. Mebel, Reaction mechanism, rate constants, and product yields for the oxidation of cyclopentadienyl and embedded five-member ring radicals with hydroxyl, Combust. Flame 187 (2018), 147-164. 

Reaction mechanism for the oxidation of C15H9 with hydroxyl

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Reaction mechanism for the oxidation of C15H9 with hydroxyl

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