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- W2088693852 abstract "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." @default.
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- W2088693852 date "2006-12-01" @default.
- W2088693852 modified "2023-09-26" @default.
- W2088693852 title "DFT study of the reaction sites of N,N′-substituted p-phenylenediamine antioxidants" @default.
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- W2088693852 doi "https://doi.org/10.1016/j.polymdegradstab.2006.09.003" @default.
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