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

• Autorzy: Ejsmont K.
• Języki publikacji: EN

Abstrakty

EN

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.

Słowa kluczowe

EN

theoretical charge density; hydrazo; azo; azoxy; azodioxy compounds

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2007
• Tom: Vol. 81, nr 5-6
• Strony: 985--992
• Opis fizyczny: Bibliogr. 16 poz., rys.

Twórcy

autor

Ejsmont K.

• Institute of Chemistry, University of Opole, Oleska 48, 45-052 Opole, Poland,

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