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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
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Document type:
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Článok z časopisu / Journal Article |
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Collection:
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Chemical papers
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| Author(s) |
Kortišová, I.
Breza, M.
Cibulková, Z.
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| Title |
Reaction sites of N,N′-substituted p-phenylenediamine antioxidants
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| Journal name |
Chemical Papers
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| Publication date |
2007
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| Year available |
2007
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| Volume number |
61
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| Issue number |
1
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| ISSN |
0366-6352
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| Start page |
61
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| End page |
65
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| Place of publication |
Poland
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| Publisher |
Versita
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| Collection year |
2007
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| Language |
english
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| Subject |
250000 Chemical Sciences
250100 Physical Chemistry (incl. Structural)
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| 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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