Azyazov, V.N.

Ghildina, A.R.

Mebel, A.M.

Samara University

85  The rate constants calculations and the potential energy surface for indenyl C9H7 +O2 reaction by ab initio methods Ghildina A.R.1, Mebel A.M.2, Azyazov V.N.1,3 1Samara National Research University (34, MoskovskoyeShosse, Samara, Russia, 443086) 2Florida International University (SW 8th St, Miami, 33199, USA) 3Lebedev Physical Institute (221, Novo-Sadovaya, Samara, Russia, 443011) primitive23@yandex.ru; azyazov@rambler.ru Polycyclic aromatic hydrocarbons, which are considered among the most abundant pollutants and as soot precursors, exert a great impact on environment and health. The C9H7 + O2 reaction may play a significant role in combustion processes. Ab initio calculations were employed to calculate the energies of various reaction pathways and final products; geometries of the reactants, various intermediates, transition states, and products on the C9H7 + O2 PESs were optimized at the density functional B3LYP/6-311G(d,p) level of theory and single-point energies were refined at the G3(MP2,CC) level (Figure 1).  Fig. 1 The C9H7 + O2 reaction pathway leading to the ortho-vinylphenyl radical C8H7 formation: the energies are indicated for both CCSD(T) and G3(MP2,CC) levels of theory. The reaction can proceed by two possible pathways; both of them involve O2 insertion into the 5-membered ring eventually leading to CO2 elimination with formation of ortho-vinylphenyl radical (Fig. 2) and styrenyl as main reaction products. Rate constants and product branching ratio calculations have been performed for all reaction pathways.   Fig. 2 Optimized geometry of the ortho-vinyl phenyl radical; the numbers show bond lengths in Å. 

The rate constants calculations and the potential energy surface for indenyl C9H7 +O2 reaction by ab initio methods

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The rate constants calculations and the potential energy surface for indenyl C9H7 +O2 reaction by ab initio methods

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