کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5204913 | 1381976 | 2006 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
DFT study of the reaction sites of N,Nâ²-substituted p-phenylenediamine antioxidants
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی آلی
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چکیده انگلیسی
The geometry of N,Nâ²-diphenyl-p-phenylenediamine (DPPD), N-phenyl-Nâ²-(1â²-methylbenzyl)-p-phenylenediamine (SPPD), N-phenyl-Nâ²-(1,3-dimethyl-butyl)-p-phenylenediamine (6PPD), N-phenyl-Nâ²-isopropyl-p-phenylenediamine (IPPD), and N-(1-methyl-1-phenylethyl)-Nâ²-phenyl-p-phenylenediamine (CPPD) as well as of their dehydrogenation products has been optimized at B3LYP/6-31Gâ level of theory. Our results support the idea of formation of stable ketimine Ph-NC structures (instead of quinonediimine structures) during consecutive dehydrogenation of SPPD, 6PPD, and IPPD antioxidants despite the formation of tertiary carbon-centered radicals in the first dehydrogenation step is energetically preferred for SPPD only.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polymer Degradation and Stability - Volume 91, Issue 12, December 2006, Pages 2848-2852
Journal: Polymer Degradation and Stability - Volume 91, Issue 12, December 2006, Pages 2848-2852
نویسندگان
M. Breza, I. KortiÅ¡ová, Z. Cibulková,