Search results for "Dibenzofuran"

showing 10 items of 43 documents

New qsar models for polyhalogenated aromatics

1994

Electronic properties of polychlorinated dibenzo p dioxins (PCDDs), polychlorinated dibenzofurans (PCDFs), polychlorinated biphenyls (PCBs), and polychlorinated diphenyl ethers (PCDEs) were calculated using the semi-empirical AM1 method The calculated electronic descriptors — the energy of the lowest unoccupied molecular orbital (ELUMO), the energy of the highest occupied molecular orbital (EHOMO), the ELUMO-EHOMO gap (dE), and molecular polarizability — are related to the Ah receptor binding affinity values of PCDDs, PCDFs, and PCBs and immunotoxicity values for PCDEs The quantitative structure activity relationships (QSARs) based on chlorine substitution patterns were also constructed, an…

Quantitative structure–activity relationshipComputational chemistryPolychlorinated Dibenzo-p-dioxinsChemistryStereochemistryHealth Toxicology and MutagenesisChlorine atomEnvironmental ChemistryHOMO/LUMOPolychlorinated dibenzofuransPolychlorinated diphenyl ethersBinding affinitiesElectronic propertiesEnvironmental Toxicology and Chemistry
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CCDC 795371: Experimental Crystal Structure Determination

2011

Related Article: J.Barjau, G.Schnakenburg, S.R.Waldvogel|2011|Angew.Chem.,Int.Ed.|50|1415|doi:10.1002/anie.201006637

Space GroupCrystallography(5aSR7aRS12aRS12bRS)-12b-(24-Dimethylphenoxy)-2467a911-hexamethyl-5a7a12a12b-tetrahydro-5a-(tri-isopropylsiloxy)benzofuro[23-c]dibenzofuranCrystal SystemCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 787304: Experimental Crystal Structure Determination

2011

Related Article: C.Bazzicalupi, A.Bencini, S.Ciattini, F.Denat, P.Desogere, C.Goze, I.Matera, B.Valtancoli|2010|Dalton Trans.|39|11643|doi:10.1039/c0dt00948b

Space GroupCrystallographyCrystal System17-(Dibenzofuran-18-diyldimethyl)-4-azonia-1710-triaza-cyclododecane 17-(dibenzofuran-18-diyldimethyl)-14710-tetraza-cyclododecane perchlorate hydrateCrystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 795374: Experimental Crystal Structure Determination

2011

Related Article: J.Barjau, G.Schnakenburg, S.R.Waldvogel|2011|Angew.Chem.,Int.Ed.|50|1415|doi:10.1002/anie.201006637

Space GroupCrystallographyCrystal SystemCrystal Structure246911-Pentamethylbenzofuro[23-c]dibenzofuranCell ParametersExperimental 3D Coordinates
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CCDC 164713: Experimental Crystal Structure Determination

2002

Related Article: F.Bolze, C.P.Gros, M.Drouin, E.Espinosa, P.D.Harvey, R.Guilard|2002|J.Organomet.Chem.|643|89|doi:10.1016/S0022-328X(01)01346-8

Space GroupCrystallographyCrystal SystemCrystal Structure46-bis(5-(281317-tetraethyl-371218-tetramethylporphyrinyl))-dibenzofuran heptane solvateCell ParametersExperimental 3D Coordinates
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CCDC 787308: Experimental Crystal Structure Determination

2011

Related Article: C.Bazzicalupi, A.Bencini, S.Ciattini, F.Denat, P.Desogere, C.Goze, I.Matera, B.Valtancoli|2010|Dalton Trans.|39|11643|doi:10.1039/c0dt00948b

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(17-(dibenzofuran-18-diyldimethyl)-14710-tetraza-cyclododecane)-copper(ii) bis(hexafluorophosphate) acetonitrile solvateExperimental 3D Coordinates
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CCDC 795376: Experimental Crystal Structure Determination

2011

Related Article: J.Barjau, G.Schnakenburg, S.R.Waldvogel|2011|Angew.Chem.,Int.Ed.|50|1415|doi:10.1002/anie.201006637

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(3RS4SR4aRS9bRS)-4a9b-Dihydro-4-(2-hydroxy-35-dimethylphenyl)-4-(24-dimethylphenoxy)-2689b-tetramethyldibenzofuran-3-olExperimental 3D Coordinates
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CCDC 795375: Experimental Crystal Structure Determination

2011

Related Article: J.Barjau, G.Schnakenburg, S.R.Waldvogel|2011|Angew.Chem.,Int.Ed.|50|1415|doi:10.1002/anie.201006637

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(4RS4aRS9bRS)-4a9b-Dihydro-4-(24-dimethylphenoxy)-4-(2-(1010-dimethylpropionyloxy)-35-dimethylphenyl)-2689b-tetramethyldibenzofuran-3-oneExperimental 3D Coordinates
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CCDC 795378: Experimental Crystal Structure Determination

2011

Related Article: J.Barjau, G.Schnakenburg, S.R.Waldvogel|2011|Angew.Chem.,Int.Ed.|50|1415|doi:10.1002/anie.201006637

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(5aRS7aRS12aRS12bRS)-2467a911-Hexamethyl-12b-(phenylsulfanyl)-5a7a12a12b-tetrahydrobenzofuro[23-c]dibenzofuran-5a-olExperimental 3D Coordinates
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CCDC 795373: Experimental Crystal Structure Determination

2011

Related Article: J.Barjau, G.Schnakenburg, S.R.Waldvogel|2011|Angew.Chem.,Int.Ed.|50|1415|doi:10.1002/anie.201006637

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters1-(6-Hydroxy-35-dimethyl)-2468-tetramethyldibenzofuranExperimental 3D Coordinates
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