کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
5201176 1502885 2016 7 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
DFT studies of the effectiveness of p-phenylenediamine antioxidants through their Cu(II) coordination ability
موضوعات مرتبط
مهندسی و علوم پایه شیمی شیمی آلی
پیش نمایش صفحه اول مقاله
DFT studies of the effectiveness of p-phenylenediamine antioxidants through their Cu(II) coordination ability
چکیده انگلیسی

In B3LYP optimized structures of Cu2+ complexes with a series of p-phenylenediamine (PPD) antioxidants the copper atom prefers bonding to the nitrogen atom between aromatic rings (N1 site). The PPD antioxidant effectiveness rises with increasing PPD affinity to Cu2+ ions, decreasing charges and spin densities at Cu atoms and the increasing electron density transfer in Cu-N bonds in the 2[PPD⋯Cu]2+ complexes with copper atoms bonded at N1 site unlike remaining N sites. Cu bonding to tertiary carbon atoms is excluded due to the absence of frontier molecular orbitals density at these atoms in PPD molecules.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Polymer Degradation and Stability - Volume 128, June 2016, Pages 15-21
نویسندگان
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