Search results for "9H-carbazole"

showing 10 items of 22 documents

CCDC 2106021: Experimental Crystal Structure Determination

2021

Related Article: Essi Taipale, Marcel Siepmann, Khai-Nghi Truong, Kari Rissanen|2021|Chem.-Eur.J.|27|17412|doi:10.1002/chem.202103152

(acetonitrile)-bis{9-[4-(pyridin-4-yl)phenyl]-9H-carbazole}-silver hexafluorophosphateSpace GroupCrystallographyCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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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
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DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole

2015

The first report on crystal and molecular structure of 3,6-diiodo-9-ethyl-9H-carbazole is presented. Experimental room-temperature X-ray and 13C chemical shift studies were supported by advanced theoretical calculations using density functional theory (DFT). The 13C nuclear magnetic shieldings were predicted at the non-relativistic and relativistic level of theory using the zeroth-order regular approximation (ZORA). Theoretical relativistic calculations of chemical shifts of carbons C3 and C6, directly bonded to iodine atoms, produced a reasonable agreement with experiment (initial deviation from experiment of 44.3 dropped to 4.25 ppm). The changes in ring aromatic character via simple harm…

Relativistic Effects3Simple harmonic motionDFT calculations010402 general chemistryRing (chemistry)13C NMR spectra01 natural sciencesMolecular physicsChemical shift indexCrystalZORA6-diiodo-9-ethyl-9H-carbazoleComputational chemistrycarbazoleFaculty of ScienceMolecule/dk/atira/pure/core/keywords/TheFacultyOfSciencePhysical and Theoretical Chemistry010405 organic chemistryChemistryChemical shiftAromaticityQuantum ChemistryCondensed Matter Physicscomputational chemistry0104 chemical sciencesZORA GIAO NMR calculationsNMR spectrocopyDensity functional theoryX-ray structureNMR; chemical shiftStructural Chemistry
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Molecular modeling and experimental studies on structure and NMR parameters of 9-benzyl-3,6-diiodo-9H-carbazole

2015

A combined experimental and theoretical study has been performed on 9-benzyl-3,6-diiodo-9H-carbazole. Experimental X-ray (100.0 K) and room-temperature 13C NMR studies were supported by advanced density functional theory (DFT) calculations. The non relativistic structure optimization was performed and the 13C nuclear magnetic shieldings were predicted at the relativistic level of theory using the Zeroth Order Regular Approximation (ZORA). The changes in the benzene and pyrrole rings compared to the unsubstituted carbazole or the parent molecules were discussed in terms of aromaticity changes using the harmonic oscillator model of aromaticity (HOMA) and the nucleus independent chemical shift…

Relativistic EffectsNICSMolecular modelGIAO NMR CalculationsDFT calculationsZORAchemistry.chemical_compoundComputational chemistrycarbazoleFaculty of ScienceHOMAMolecule13 C NMR spectra/dk/atira/pure/core/keywords/TheFacultyOfSciencePhysical and Theoretical ChemistryBenzeneHarmonic oscillator9-Benzyl-3CarbazoleChemical shiftAromaticityQuantum Chemistry6-diiodo-9H-carbazoleCondensed Matter Physicscomputational chemistryNMR spectrocopychemistryPhysical chemistryDensity functional theoryX-ray structureNMR; chemical shiftStructural Chemistry
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CCDC 2106022: Experimental Crystal Structure Determination

2021

Related Article: Essi Taipale, Marcel Siepmann, Khai-Nghi Truong, Kari Rissanen|2021|Chem.-Eur.J.|27|17412|doi:10.1002/chem.202103152

Space GroupCrystallography(acetonitrile)-{9-[4-(pyridin-4-yl)phenyl]-9H-carbazole}-silver(i) hexafluorophosphateCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2080281: Experimental Crystal Structure Determination

2021

Related Article: Essi Taipale, Marcel Siepmann, Khai-Nghi Truong, Kari Rissanen|2021|Chem.-Eur.J.|27|17412|doi:10.1002/chem.202103152

Space GroupCrystallography9-(pyridin-4-yl)-9H-carbazoleCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 638342: Experimental Crystal Structure Determination

2007

Related Article: J.B.Kyziol, K.Ejsmont|2007|Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.|63|o77|doi:10.1107/S0108270106053571

Space GroupCrystallography9-Methyl-3-phenyldiazenyl-9H-carbazoleCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2106020: Experimental Crystal Structure Determination

2021

Related Article: Essi Taipale, Marcel Siepmann, Khai-Nghi Truong, Kari Rissanen|2021|Chem.-Eur.J.|27|17412|doi:10.1002/chem.202103152

Space GroupCrystallography9-[1-(1-diiodan-1-yl)-1-pyridin-4-yl]-9H-carbazoleCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 1051894: Experimental Crystal Structure Determination

2016

Related Article: Klaudia Radula-Janik, Teobald Kupka , Krzysztof Ejsmont, Zdzisław Daszkiewicz, Stephan P. A. Sauer|2016|Struct.Chem.|27|199|doi:10.1007/s11224-015-0711-8

Space GroupCrystallographyCrystal System9-Ethyl-36-bis(iodo)-9H-carbazoleCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 2080282: Experimental Crystal Structure Determination

2021

Related Article: Essi Taipale, Marcel Siepmann, Khai-Nghi Truong, Kari Rissanen|2021|Chem.-Eur.J.|27|17412|doi:10.1002/chem.202103152

Space GroupCrystallographyCrystal System9-[4-(pyridin-4-yl)phenyl]-9H-carbazoleCrystal StructureCell ParametersExperimental 3D Coordinates
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