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RESEARCH PRODUCT
9-Methyl-3-phenyldiazenyl-9H-carbazole: X-ray and DFT-calculated structures
Krzysztof EjsmontJanusz B. Kyziołsubject
ChemistryCarbazoleCondensationSubstituentAromaticityGeneral MedicineCrystal structureGeneral Biochemistry Genetics and Molecular Biologychemistry.chemical_compoundCrystallographyAnilineComputational chemistryDensity functional theoryHarmonic oscillatordescription
The title compound, C19H15N3, was prepared by condensation of 3-nitrosocarbazole and aniline with subsequent methylation. The structure is built up of stacks of almost planar molecules. Density functional theory (DFT) calculations predict a completely planar conformation, different from that observed in the crystal lattice. HOMA (harmonic oscillator model of aromaticity) indices, calculated for three aromatic rings, demonstrate the small influence of the azo substituent on π electrons in the carbazole system.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2006-11-07 | Acta Crystallographica Section C Crystal Structure Communications |