Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5417197 | Journal of Molecular Structure: THEOCHEM | 2009 | 7 Pages |
Abstract
The atmospheric chemistry of pyridine and methylpyridine (picoline) are important because of its presence in the atmosphere from industrial sources and also from the coal combustion. Theoretical investigations are carried out on the mechanism, kinetics and thermochemistry for the reaction between methylpyridine [C5H4(CH3)N, picoline] and atomic chlorine (Cl) using the hybrid density functional model BB1K. Thermodynamic and kinetic parameters for addition of Cl to N-atom of picoline as well as to ring carbon sites and hydrogen abstraction reactions from all the potential sites are calculated. This helps to identify the most reactive reaction channels in different temperature range.
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Authors
Kh. Jogeshwari Devi, Salma Parveen, Asit K. Chandra,