کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5395353 | 1505660 | 2011 | 7 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Kinetics and thermochemistry of the gas-phase reactions of 4-ethylpyridine with OH radical: A DFT study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The gas-phase reaction between 4-ethylpyridine and OH radical are studied using the hybrid density functional model MPWB1K and BB1K methods. Thermochemistry and kinetic parameters for both addition and hydrogen abstraction reaction from all the potential sites are considered. Barrier heights for all the possible addition and abstraction processes are calculated to identify the most reactive reaction channels in different temperature. The hydrogen abstraction reaction is found to be the dominant reaction channel at higher temperature (>300 K). The calculated total rate constant value (1.1 Ã 10â12 cm3 moleculeâ1 sâ1) at 298 K for the 4-ethylpyridine + OH reaction obtained from the MPWB1K method is in reasonably good agreement with the available experimental value (3.9 Ã 10â12 cm3 moleculeâ1 sâ1). DFT-based reactivity descriptors are used to rationalize the observed reactivity trend from kinetic study.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Computational and Theoretical Chemistry - Volume 965, Issues 2â3, May 2011, Pages 268-274
Journal: Computational and Theoretical Chemistry - Volume 965, Issues 2â3, May 2011, Pages 268-274
نویسندگان
Kh. Jogeshwari Devi, Asit K. Chandra,