Search results for "3-dione"

showing 4 items of 34 documents

CCDC 190466: Experimental Crystal Structure Determination

2003

Related Article: V.V.Pavlishchuk, S.V.Kolotilov, A.W.Addison, M.J.Prushan, D.Schollmeyer, L.K.Thompson, T.Weyhermuller, E.A.Goreshnik|2003|Dalton Trans.||1587|doi:10.1039/b300539a

Space GroupCrystallographyCrystal Systembis(mu~3~-Hydroxo)-tetrakis(mu~2~-butane-23-dione monooximato)-bis(15-diamino-3-azapentane)-tetra-nickel(ii) diperchlorate nitromethane solvateCrystal StructureCell ParametersExperimental 3D Coordinates
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Dual Substituent Parameter Modeling of Theoretical, NMR and IR Spectral Data of 5-Substituted Indole-2,3-diones

2002

Correlations of AM1 and PM3 theoretical data, 13C-NMR substituent chemical shifts (13C-SCS) and IR carbonyl group wave numbers [ν(C3â•ÂO)] were studied using dual substituent parameter (DSP) models for 5-substituted indole-2,3-diones. For the C7 atom a reverse substituent effect attributed to extended À-polarization was observed. On the other hand, the DSP approaches for the C3 atom showed normal substituent effects with some contribution of reverse effect supported strongly by 13C-SCS correlations. In the ν(C3â•ÂO) and p(C3â•ÂO) DSP correlations the field effect contribution predominates over the resonance effect, which justifies the using of earlier suggested vibrational cou…

StereochemistrySubstituentPharmaceutical ScienceField effectArticleAnalytical Chemistry3-dioneslcsh:QD241-441chemistry.chemical_compoundlcsh:Organic chemistry5-Substituted indole-23-dionesDrug DiscoveryAtomAM1 and PM3 theoretical dataπ-polarizationWavenumberPhysical and Theoretical ChemistrySpectral dataIndole testreverse substituent effectChemistryChemical shiftOrganic ChemistryIR and NMR data DSP correlationsChemistry (miscellaneous)5-Substituted indole-2Molecular MedicinePhysical chemistryÀ-polarizationRotational–vibrational couplingMolecules : A Journal of Synthetic Chemistry and Natural Product Chemistry
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CCDC 193550: Experimental Crystal Structure Determination

2003

Related Article: V.V.Pavlishchuk, S.V.Kolotilov, A.W.Addison, M.J.Prushan, D.Schollmeyer, L.K.Thompson, T.Weyhermuller, E.A.Goreshnik|2003|Dalton Trans.||1587|doi:10.1039/b300539a

bis(mu~3~-Hydroxo)-tetrakis(mu~2~-butane-23-dione monooximato)-bis(15-diamino-3-azapentane)-tetra-nickel(ii) diperchlorate monohydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 190465: Experimental Crystal Structure Determination

2003

Related Article: V.V.Pavlishchuk, S.V.Kolotilov, A.W.Addison, M.J.Prushan, D.Schollmeyer, L.K.Thompson, T.Weyhermuller, E.A.Goreshnik|2003|Dalton Trans.||1587|doi:10.1039/b300539a

bis(mu~3~-Hydroxo)-tetrakis(mu~2~-butane-23-dione monooximato)-bis(15-diamino-3-azapentane)-tetra-nickel(ii) diperchlorate monohydrateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
researchProduct