<abstract xmlns="http://www.w3.org/1999/xhtml">NMR shifts of N-phenyl-N’-alkyl-<italic>p</italic>-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.</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.

Antioxidant effectiveness of dehydrogenated <italic>p</italic>-phenylene diamines through NMR calculations

Acta Chimica Slovaca

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Antioxidant effectiveness of dehydrogenated -phenylene diamines through NMR calculations

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,...

Antioxidant effectiveness of dehydrogenated p-phenylene diamines through NMR calculations

Published Online: Dec 08, 2016

Page range: 100 - 103

DOI: https://doi.org/10.1515/acs-2016-0017

Keywords
NMR shifts, antioxidants, quantum-chemical calculations, antioxidant effectiveness, dehydrogenation

© 2016 Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Antioxidant effectiveness of dehydrogenated p-phenylene diamines through NMR calculations

Published Online: Dec 08, 2016

Page range: 100 - 103

DOI: https://doi.org/10.1515/acs-2016-0017

KeywordsNMR shifts, antioxidants, quantum-chemical calculations, antioxidant effectiveness, dehydrogenation

© 2016 Faculty of Chemical and Food Technology, Slovak University of Technology in Bratislava

This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 3.0 License.

Keywords
NMR shifts, antioxidants, quantum-chemical calculations, antioxidant effectiveness, dehydrogenation