Reaction sites of N,N′-substituted p-phenylenediamine antioxidants

Kortišová, I., Breza, M. and Cibulková, Z. Reaction sites of N,N′-substituted p-phenylenediamine antioxidants Chemical Papers, Vol.61, No. 1, 2007, 61-65

Document type: Článok z časopisu / Journal Article
Collection: Chemical papers  

Author(s) Kortišová, I.
Breza, M.
Cibulková, Z.
Title Reaction sites of N,N′-substituted p-phenylenediamine antioxidants
Journal name Chemical Papers
Publication date 2007
Year available 2007
Volume number 61
Issue number 1
ISSN 0366-6352
Start page 61
End page 65
Place of publication Poland
Publisher Versita
Collection year 2007
Language english
Subject 250000 Chemical Sciences
250100 Physical Chemistry (incl. Structural)
Abstract/Summary The geometries of N,N′-diphenylbenzene-1,4-diamine (DPPD), N-phenyl-N′-(1-phenylethyl)benzene-1,4-diamine (SPPD), N-(4-methylpentan-2-yl)-N′-phenylbenzene-1,4-diamine (6PPD), N-propan-2-yl-N′-phenylbenzene-1,4-diamine (IPPD), N-(2-methoxybenzyl)-N′-phenylbenzene-1,4-diamine (MBPPD), and N-phenyl-N′-(2-phenylpropan-2-yl)benzene-1,4-diamine (CPPD) as well as of their dehydrogenation products were optimized by the semiempirical AM1 method. The results support the idea of stable NB=CX structures formation during the consecutive dehydrogenation of SPPD, 6PPD, IPPD, and MBPPD antioxidants. The biradicals formed during the second step of dehydrogenation of substituted phenylenediamines might be important for their antioxidant effectiveness.
 
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