Potential Energy Surface for Oxidation of Indenyl C9H7

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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Correspondence to V. N. Azyazov.

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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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Keywords

  • indenyl
  • combustion
  • ab initio
  • B3LYP/6-311G(d,p) level of theory
  • potential energy surface
  • PAH