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

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.