Author: K. Kopka

0000000001165962

AUTHOR

K. Kopka

Substituent effect of nitro group on aromaticity of carbazole rings

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 π-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.

research product

CCDC 1024203: Experimental Crystal Structure Determination

Related Article: K. Gajda, B. Zarychta, K. Kopka, Z. Daszkiewicz, K. Ejsmont|2014|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|70|987|doi:10.1107/S2053229614020634

research product

CCDC 1024204: Experimental Crystal Structure Determination

Related Article: K. Gajda, B. Zarychta, K. Kopka, Z. Daszkiewicz, K. Ejsmont|2014|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|70|987|doi:10.1107/S2053229614020634

research product

CCDC 1024202: Experimental Crystal Structure Determination

Related Article: K. Gajda, B. Zarychta, K. Kopka, Z. Daszkiewicz, K. Ejsmont|2014|Acta Crystallogr.,Sect.C:Cryst.Struct.Chem.|70|987|doi:10.1107/S2053229614020634

research product

PEPhysical Sciences and Engineering
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