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,N′-substituted p-phenylenediamine antioxidants
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
DFT study of the reaction sites of N,N′-substituted p-phenylenediamine antioxidants
چکیده انگلیسی

The geometry of N,N′-diphenyl-p-phenylenediamine (DPPD), N-phenyl-N′-(1′-methylbenzyl)-p-phenylenediamine (SPPD), N-phenyl-N′-(1,3-dimethyl-butyl)-p-phenylenediamine (6PPD), N-phenyl-N′-isopropyl-p-phenylenediamine (IPPD), and N-(1-methyl-1-phenylethyl)-N′-phenyl-p-phenylenediamine (CPPD) as well as of their dehydrogenation products has been optimized at B3LYP/6-31G∗ 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
نویسندگان
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