On the dehydrogenation of N,N′-substituted p-phenylenediamine antioxidants. I. N-Phenyl-N′-isopropyl-p-phenylenediamine (IPPD) |
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Authors: | Júlia Polovková |
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Institution: | Department of Physical Chemistry, Slovak Technical University, Radlinskeho 9, SK-812 37 Bratislava, Slovakia |
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Abstract: | Using B3LYP/6-31G∗ treatment, the optimal geometries, electronic structures and IR spectra of N-phenyl-N′-isopropyl-p-phenylenediamine antioxidant (IPPD) and its doubly dehydrogenated oxidation products have been obtained. Experimental IR spectra of IPPD sample heated in air at 140 °C correspond to the doubly dehydrogenated IPPD structure with the Phenyl-N C double bond and not to its N,N′-dehydrogenated quinonediimine-type counterpart as supposed in the literature. This finding supports the idea of preferential dehydrogenation at N-bonded tertiary carbon atom in comparison with the amine nitrogen bonded to two phenyl rings. |
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Keywords: | Antioxidants N N&prime -substituted p-phenylenediamines Dehydrogenated structures IR spectra Geometry optimization |
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