Advertisement

Bulletin of the Lebedev Physics Institute

, Volume 45, Issue 10, pp 299–302 | Cite as

Theoretical Calculation of Products Distribution in the Reaction of Atomic Carbon with Pyridine

  • E. K. Bashkirov
  • V. N. Azyazov
  • A. M. Mebel
Article
  • 9 Downloads

Abstract

The elementary reaction of atomic carbon C(3P) with pyridine C5H5N is studied using quantum-mechanical calculations of the electronic structure and statistical calculations on the potential energy surface of the C6H5N triplet state. At least two most probable reaction ways associated with hydrogen atom abstraction reaction are revealed. The important role of the molecular fragmentation channel, including acetylene C2H2 molecule abstraction, is also shown.

Keywords

atomic carbon pyridine potential energy surface chemical reaction rates atomic hydrogen acetylene 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

References

  1. 1.
    M. P. Callahan et al., Proc. Natl. Acad. Sci. U.S.A. 108, 13995 (2011).ADSCrossRefGoogle Scholar
  2. 2.
    A. D. Becke, J. Chem. Phys. 98, 5648 (1993).ADSCrossRefGoogle Scholar
  3. 3.
    T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007).ADSCrossRefGoogle Scholar
  4. 4.
    T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).ADSCrossRefGoogle Scholar
  5. 5.
    J. Zhang and E. F. Valeev, J. Chem. Theory Comput. 8, 3175 (2012).CrossRefGoogle Scholar
  6. 6.
    P. Celani and H.-J. Werner, J. Chem. Phys. 112, 5546 (2000).ADSCrossRefGoogle Scholar
  7. 7.
    P. J. Robinson and K. A. Holbrook, Unimolecular Reactions (Wiley, New York, 1972).Google Scholar
  8. 8.
    H. Eyring, S. H. Lin, and S.M. Lin, Basic Chemical Kinetics (Wiley, New York, 1980).Google Scholar
  9. 9.
    A. M. Mebel and R. I. Kaiser, Int. Rev. Phys. Chem. 34, 461 (2015).CrossRefGoogle Scholar
  10. 10.
    M. Lucas et al., J. Phys. Chem. 122, 3128 (2018).CrossRefGoogle Scholar

Copyright information

© Allerton Press, Inc. 2018

Authors and Affiliations

  • E. K. Bashkirov
    • 1
  • V. N. Azyazov
    • 1
    • 2
  • A. M. Mebel
    • 1
    • 3
  1. 1.Samara National Research UniversitySamaraRussia
  2. 2.Lebedev Physical Institute, Samara BranchRussian Academy of SciencesSamaraRussia
  3. 3.Florida International UniversityMiamiUSA

Personalised recommendations