Potential Energy Surface for Oxidation of Indenyl C9H7


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.

This is a preview of subscription content, log in to check access.


  1. 1.

    A. R. Ghildina, A. D. Oleinikov, V. N. Azyazov, and A. M. Mebel, Combust. and Flame 183, 181 (2017).

    Article  Google Scholar 

  2. 2.

    M. Frenklach, Phys. Chem. Chem. Phys. 4, 2028 (2002).

    Article  Google Scholar 

  3. 3.

    B. S. Haynes and H. G. Wagner, Z. Phys. Chem. 133, 201 (1982).

    Article  Google Scholar 

  4. 4.

    L. Zhu, X. Shi, Y. Sun, and Q. Zhang, Chemosphere 189, 265 (2017).

    ADS  Article  Google Scholar 

  5. 5.

    I. Tokmakov, G.-S. Kim, V. V. Kislov, et al., J. Phys. Chem. A 109, 6114 (2005).

    Article  Google Scholar 

  6. 6.

    A. D. Oleinikov, V. N. Azyazov, and A. M. Mebel, Combust. and Flame 191, 309 (2018).

    Article  Google Scholar 

  7. 7.

    M. J. Frisch, G.W. Trucks, and H. B. Schlegel, GAUSSIAN 09 Revision A.1 (Gaussian, Inc., Wallingford, CT, 2009).

    Google Scholar 

  8. 8.

    H.-J. Werner, P. J. Knowles, G. Knizia, et al., MOLPRO, version 2010.1, a package of ab initio programs, https://doi.org/www.molpro.net.

  9. 9.

    A.G. Baboul, L. A. Curtiss, P.C. Redfern, and K. Raghavachari, J.Chem. Phys. 110, 7650 (1999).

    ADS  Article  Google Scholar 

  10. 10.

    L. A. Curtiss, K. Raghavachari, P. C. Redfern, et al., Chem. Phys. Lett. 314, 101 (1999).

    ADS  Article  Google Scholar 

Download references

Author information



Corresponding author

Correspondence to V. N. Azyazov.

Additional information

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.

About this article

Verify currency and authenticity via CrossMark

Cite this article

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

Download citation


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