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“Atoms in Molecules” Analyses on Topological Properties of Bonds in Hydrazo-, Azo-, Azoxyand Azodioxybenzene

Ejsmont K.

Polish Journal of Chemistry

2007

Vol. 81, nr 5-6

985-992

The Bader’s theory, Atoms in Molecules (AIM), has been applied for the topological analysis of the C–N, N–N and N–O bonds in hydrazo, cis/trans-azo, cis/trans-azoxy and cis/trans-azodioxybenzene. This investigation has been extended for the following reference compounds: nitrosobenzene, nitrobenzene, aniline, hydrazine and pyridine N-oxide. The intramolecular C–H…O hydrogen bonds present in trans-azoxy and transazodioxybenzene have also been analysed. The calculations were performed at the DFT B3LYP/6-311++G** level of theory.