کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
158853 | 457019 | 2007 | 8 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Elucidation of structure–reactivity relationships in hindered phenols via quantum chemistry and transition state theory
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
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چکیده انگلیسی
Quantum chemistry and transition state theory were used to study 10 different radical reactions of peroxy radicals abstracting the phenolic hydrogen of several antioxidants. The B3LYP functional with a 6-31G(d) basis set was used to characterize transition states with as many as 20 heavy atoms. The impact of quantum tunneling was investigated for a representative reaction, and it was shown that the Wigner correction provides a good approximation to more advanced semi-classical transmission coefficients. A kinetic correlation was developed that is suitable for use in kinetic modeling, allowing antioxidant chemistry to be included in large mechanistic models of hydrocarbon oxidation.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Chemical Engineering Science - Volume 62, Issues 18–20, September–October 2007, Pages 5232–5239
Journal: Chemical Engineering Science - Volume 62, Issues 18–20, September–October 2007, Pages 5232–5239
نویسندگان
Jim Pfaendtner, Linda J. Broadbelt,