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.
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References
M. P. Callahan et al., Proc. Natl. Acad. Sci. U.S.A. 108, 13995 (2011).
A. D. Becke, J. Chem. Phys. 98, 5648 (1993).
T. B. Adler, G. Knizia, and H.-J. Werner, J. Chem. Phys. 127, 221106 (2007).
T. H. Dunning, Jr., J. Chem. Phys. 90, 1007 (1989).
J. Zhang and E. F. Valeev, J. Chem. Theory Comput. 8, 3175 (2012).
P. Celani and H.-J. Werner, J. Chem. Phys. 112, 5546 (2000).
P. J. Robinson and K. A. Holbrook, Unimolecular Reactions (Wiley, New York, 1972).
H. Eyring, S. H. Lin, and S.M. Lin, Basic Chemical Kinetics (Wiley, New York, 1980).
A. M. Mebel and R. I. Kaiser, Int. Rev. Phys. Chem. 34, 461 (2015).
M. Lucas et al., J. Phys. Chem. 122, 3128 (2018).
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Original Russian Text © E.K. Bashkirov, V.N. Azyazov, A.M. Mebel, 2018, published in Kratkie Soobshcheniya po Fizike, 2018, Vol. 45, No. 10, pp. 15–20.
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Bashkirov, E.K., Azyazov, V.N. & Mebel, A.M. Theoretical Calculation of Products Distribution in the Reaction of Atomic Carbon with Pyridine. Bull. Lebedev Phys. Inst. 45, 299–302 (2018). https://doi.org/10.3103/S1068335618100032
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DOI: https://doi.org/10.3103/S1068335618100032