1. bookVolume 9 (2016): Issue 2 (October 2016)
Journal Details
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Journal
eISSN
1339-3065
First Published
10 Dec 2012
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2 times per year
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English
Open Access

Antioxidant effectiveness of dehydrogenated p-phenylene diamines through NMR calculations

Published Online: 08 Dec 2016
Volume & Issue: Volume 9 (2016) - Issue 2 (October 2016)
Page range: 100 - 103
Journal Details
License
Format
Journal
eISSN
1339-3065
First Published
10 Dec 2012
Publication timeframe
2 times per year
Languages
English
Abstract

NMR shifts of N-phenyl-N’-alkyl-p-phenylenediamines (PPD) in vacuum were evaluated by B3LYP calculations using GIAO method. According to our previous studies, the Molar Antioxidant Effectiveness (AEM) of PPD antioxidants correlates with NMR chemical shifts of the amine nitrogen between aromatic rings (NA), the side aliphatic chain nitrogen (NB) and its neighboring tertiary carbon atom (CT) as well as of the hydrogens bonded to them. Our results indicate that the above mentioned chemical shifts correlate with increasing reactivity of dehydrogenated PPD antioxidants at these sites as well.

Keywords

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