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Quantum-chemical study of N,N´-diphenyl-p-phenylenediamine (DPPD) dehydrogenation
Gatial, Anton, Polovková, Júlia and Breza, Martin Quantum-chemical study of N,N´-diphenyl-p-phenylenediamine (DPPD) dehydrogenation Acta Chimica Slovaca, Vol.1, No. 1, 2008, 72-84
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| Attached Files |
| Name |
Description |
MIMEType |
Size |
Downloads |
acs_0007.pdf
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acs_0007.pdf |
application/pdf |
191.13KB |
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| Author(s) |
Gatial, Anton
Polovková, Júlia
Breza, Martin
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| Title |
Quantum-chemical study of N,N´-diphenyl-p-phenylenediamine (DPPD) dehydrogenation
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| Journal name |
Acta Chimica Slovaca
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| Publication date |
2008
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| Year available |
2008
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| Volume number |
1
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| Issue number |
1
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| ISBN |
978-80-227-2957-4
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| Start page |
72
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| End page |
84
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| Total pages |
13
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| Place of publication |
Bratislava
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| Publisher |
Slovak Technical University
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| Collection year |
2008
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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 |
Using B3LYP/6-31G* treatment, the optimal geometries and IR spectra of N,N´-diphenyl-p-phenylenediamine antioxidant (DPPD) and of N,N´-diphenyl-p-quinonediimine (DQDI) as its double dehydrogenated oxidation product have been obtained. The complete conformation analysis predicts the existence of four stable conformers of each of the systems under study. Experimental IR spectra of DPPD sample heated on air at 140 ºC confirmed the DQDI formation even at increased temperatures.
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| Keyword(s) |
Antioxidants
N,N´-substituted p-phenylenediamines
dehydrogenated structures
IR spectra
DFT geometry optimization
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