Journal
CHEMISTRY OF HETEROCYCLIC COMPOUNDS
Volume 50, Issue 9, Pages 1244-1251Publisher
SPRINGER
DOI: 10.1007/s10593-014-1586-0
Keywords
nitrocarbazoles; aromaticity; harmonic oscillator model of aromaticity; nucleus-independent chemical shift; substituent effect
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Funding
- University of Opole, Faculty of Chemistry grants [7/WCH/2014-S, 8/WCH/2014-S]
- European Social Fund
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The molecular geometries of carbazole and its 17 nitro derivatives were optimized at the B3LYP/6-311++G(2d,2p) level of theory. The harmonic oscillator model of aromaticity and nucleus-independent chemical shift descriptors of pi-electron delocalization were calculated to estimate the aromaticity of the carbazole five- and six-membered rings. The biggest changes in the value of both descriptors were observed for the pyrrole ring. The nitro group attached to 3 and/or 6 positions of the carbazole ring system exerts only a slight influence on the benzene ring aromaticity.
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