کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5417197 1506913 2009 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Theoretical studies on the kinetics and reactivity of the gas-phase addition and H-abstraction reactions of methylpyridine with atomic chlorine
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
Theoretical studies on the kinetics and reactivity of the gas-phase addition and H-abstraction reactions of methylpyridine with atomic chlorine
چکیده انگلیسی
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.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 910, Issues 1–3, 30 September 2009, Pages 1-7
نویسندگان
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