Vibrational spectra and molecular structure of 4,4′-azobis(pyridine N-oxide)

The vibrational and electron absorption spectra of 4,4′-azobis(pyridine N-oxide) have been studied with the help of density functional theory calculations to gain information on the molecular structure in solution. The molecules assume a trans-planar conformation in non-polar solvents, with a strong...

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Bibliographic Details
Published inJournal of molecular structure Vol. 744; pp. 339 - 343
Main Authors Muniz-Miranda, M., Pergolese, B., Sbrana, G., Bigotto, A.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 03.06.2005
Subjects
4,4′-Azobis(pyridine N-oxide)
DFT calculations
Raman
UV–visible
IR
Raman
UV–visible
4,4′-Azobis(pyridine N-oxide)
DFT calculations
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Summary:The vibrational and electron absorption spectra of 4,4′-azobis(pyridine N-oxide) have been studied with the help of density functional theory calculations to gain information on the molecular structure in solution. The molecules assume a trans-planar conformation in non-polar solvents, with a strong conjugation between the π electrons of the heteroaromatic rings and of the N N double bond. In polar solvents the molecules have still a center of symmetry, but the rings are not coplanar.
ISSN:0022-2860
1872-8014
DOI:10.1016/j.molstruc.2004.11.051