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


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Аннотация

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.

Авторлар туралы

E. Bashkirov

Samara National Research University

Хат алмасуға жауапты Автор.
Email: bashkirov.ek@ssau.ru
Ресей, Moskovskoye shosse 34, Samara, 443086

V. Azyazov

Samara National Research University; Lebedev Physical Institute, Samara Branch

Email: bashkirov.ek@ssau.ru
Ресей, Moskovskoye shosse 34, Samara, 443086; ul. Novo-Sadovaya 221, Samara, 443011

A. Mebel

Samara National Research University; Florida International University

Email: bashkirov.ek@ssau.ru
Ресей, Moskovskoye shosse 34, Samara, 443086; Miami, FL, 33199

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