کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5418729 | 1506968 | 2007 | 12 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
A DFT study of the hydrogen atom abstraction from 2,4,6-trimethylheptane: A model of peroxidic degradation for syndio polypropylene
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
For the reaction of 2,4-dimethylpentane or 2,4,6-trimethylheptane with t-butoxyl radicals - modelling the controlled-rheology peroxide degradation of polypropylene - only tertiary and primary radicals, with few or no secondary radicals have been identified by some authors. This is in disagreement with what is expected from the C-H bond strength involved in the formation of tertiary and primary radicals. In this paper, we present a complete DFT study (UB3LYP/6-311++G(3df,3pd)//UB3LYP/6-31G(d)) of the H-abstraction by t-butoxyl radical from 2,4,6-trimethylheptane 1, which allows qualitative assessment of the reactivity observed. Then combining the DFT calculated H-abstraction rate constants and a kinetic modelling (taking into account radical generation, radical decay and concentration evolution with time) allows quantitative assessment of the reactivity.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 255-266
Journal: Journal of Molecular Structure: THEOCHEM - Volume 811, Issues 1â3, 1 June 2007, Pages 255-266
نویسندگان
Denis Bertin, Sandra Grimaldi, Marie Leblanc, Sylvain R.A. Marque, Didier Siri, Paul Tordo,