Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
1250974 | Vibrational Spectroscopy | 2007 | 8 Pages |
Abstract
Using B3LYP/6-31G* treatment, the optimal geometries, electronic structures and IR spectra of N-phenyl-N′-(α-methylbenzyl)-p-phenylenediamine antioxidant (SPPD) and of its double dehydrogenated oxidation products have been obtained. Experimental IR spectra of SPPD sample heated on air at 140 °C correspond to the double dehydrogenated SPPD structure with the phenyl–NC ketimine 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.
Related Topics
Physical Sciences and Engineering
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Authors
Anton Gatial, Júlia Polovková, Ingrid Kortišová, Martin Breza,