Author: K. Kopka

0000000001314034

AUTHOR

K. Kopka

showing 4 related works from this author

Substituent effect of nitro group on aromaticity of carbazole rings

2014

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.

CarbazoleStereochemistryOrganic ChemistrySubstituentharmonic oscillator model of aromaticityAromaticityaromaticityRing (chemistry)Medicinal chemistrychemistry.chemical_compoundMolecular geometrynucleus-independent chemical shiftchemistryNitroBenzenenitrocarbazolessubstituent effectPyrroleChemistry of Heterocyclic Compounds

researchProduct

CCDC 1024203: Experimental Crystal Structure Determination

2014

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

Space GroupCrystallographyCrystal SystemCrystal Structure1-nitro-9H-carbazoleCell ParametersExperimental 3D Coordinates

researchProduct

CCDC 1024204: Experimental Crystal Structure Determination

2014

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

9-nitro-9H-carbazoleSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates

researchProduct

CCDC 1024202: Experimental Crystal Structure Determination

2014

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

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters9H-carbazoleExperimental 3D Coordinates

researchProduct

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