Email this article Theoretical Calculation of Products Distribution in the Reaction of Atomic Carbon with Pyridine
- Authors: Bashkirov E.K.1, Azyazov V.N.1,2, Mebel A.M.1,3
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Affiliations:
- Samara National Research University
- Lebedev Physical Institute, Samara Branch
- Florida International University
- Issue: Vol 45, No 10 (2018)
- Pages: 299-302
- Section: Article
- URL: https://journals.rcsi.science/1068-3356/article/view/228770
- DOI: https://doi.org/10.3103/S1068335618100032
- ID: 228770
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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.
About the authors
E. K. Bashkirov
Samara National Research University
Author for correspondence.
Email: bashkirov.ek@ssau.ru
Russian Federation, Moskovskoye shosse 34, Samara, 443086
V. N. Azyazov
Samara National Research University; Lebedev Physical Institute, Samara Branch
Email: bashkirov.ek@ssau.ru
Russian Federation, Moskovskoye shosse 34, Samara, 443086; ul. Novo-Sadovaya 221, Samara, 443011
A. M. Mebel
Samara National Research University; Florida International University
Email: bashkirov.ek@ssau.ru
Russian Federation, Moskovskoye shosse 34, Samara, 443086; Miami, FL, 33199
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