Abstract
Ab initio calculations were performed to obtain local energy extrema, including an effect of reagents, intermediates, and reaction products on the potential energy surface for the C9H7+O2 reaction, playing a significant role in oxidation of polycyclic aromatic hydrocarbons at combustion conditions. The final products, determined as a result of the calculations are styrenyl radical C8H7+CO2, ortho-vinyl phenyl radical C8H7+CO2 and 1-H-inden-1-one C9H6O+OH, which is predicted to be the prevailing reaction product.
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Original Russian Text © A.R. Ghildina, A.M. Mebel, V.N. Azyazov, 2018, published in Kratkie Soobshcheniya po Fizike, 2018, Vol. 45, No. 10, pp. 3–8.
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Ghildina, A.R., Mebel, A.M. & Azyazov, V.N. Potential Energy Surface for Oxidation of Indenyl C9H7. Bull. Lebedev Phys. Inst. 45, 291–294 (2018). https://doi.org/10.3103/S1068335618100019
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DOI: https://doi.org/10.3103/S1068335618100019