Search results for "Pentalene"

showing 10 items of 13 documents

From Pentalene to Dicyclopenta[b,g]naphthalene, or the Change towards Delocalized Structures

2005

Lining triples-corrected coupled-cluster methods as well as other high-level theoretical approximations, the optimized parameters and isomerization barriers of the family of compounds cyclopentadiene-(benzene) x -cyclopentadiene (x 0, 1, 2) are computed. In contrast to previous studies, s-indacene presents a localized C 2 h geometry. Also, the localized structure of pentalene is found to be the most stable, but when two benzene rings are intercalated between the five-member rings of pentalene, the resulting molecule preferably adopts a delocalized D 2 h conformation.

PentaleneCyclopentadieneChemistryAromaticityElectronic structureAtomic and Molecular Physics and OpticsCrystallographyDelocalized electronchemistry.chemical_compoundComputational chemistryAb initio quantum chemistry methodsMoleculePhysical and Theoretical ChemistryIsomerizationpentalene; dicyclopenta[b; g]naphthaleneChemPhysChem
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The ring-current model of the paratropic pentalene molecule

2005

The ring-current model for the pentalene molecule has been constructed by ab initio techniques. The current density vector field has been used to obtain magnetic shielding density maps for the different protons. It is shown that the paramagnetic flow of the π electrons causes an increase of the out-plane component of proton shielding tensors, that is overall shielding. Distant portions of the π flow also shield carbon nuclei.

PentaleneProtoning-current model of the pentalene moleculePhysics::Instrumentation and DetectorsAb initioGeneral Physics and AstronomyElectronchemistry.chemical_compoundParamagnetismchemistryElectromagnetic shieldingPhysical and Theoretical ChemistryAtomic physicsCurrent densityRing currentChemical Physics Letters
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CCDC 1833613: Experimental Crystal Structure Determination

2018

Related Article: Alexander F. R. Kilpatrick, Fu-Sheng Guo, Benjamin M. Day, Akseli Mansikkamäki, Richard A. Layfield, F. Geoffrey N. Cloke|2018|Chem.Commun.|54|7085|doi:10.1039/C8CC03516D

Space GroupCrystallographyCrystal System(mu-(pentalene-14-diyl)bis(tri(propan-2-yl)silane))-(eta5-pentamethylcyclopentadienyl)-dysprosium(iii)Crystal StructureCell ParametersExperimental 3D Coordinates
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CCDC 654035: Experimental Crystal Structure Determination

2007

Related Article: Xue-Mei Niu, Sheng-Hong Li, Helmar Gorls, D.Schollmeyer, M.Hilliger, S.Grabley, I.Sattler|2007|Org.Lett.|9|2437|doi:10.1021/ol0705999

Space GroupCrystallographyCrystal SystemCrystal Structure(2R3R4R4aS5R5aS7R9R12aR12bS)-4710-Trihydroxy-5-methoxy-279-trimethyl-12-oxo-12344a55a67891112a12b-tetradecahydrobenzo(g)cyclo-octa(cd)pentalene-611-dione methanol solvateCell ParametersExperimental 3D Coordinates
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CCDC 778227: Experimental Crystal Structure Determination

2011

Related Article: Bao-Hua Xu, G.Kehr, R.Frohlich, E.Nauha, G.Erker|2010|Dalton Trans.|39|9973|doi:10.1039/c0dt00515k

Space GroupCrystallographyCrystal SystemCrystal Structure(eta^5^eta^5^-1-(4-(Dimethylamino)-6-methylpentalen-1-yl)-1-dimethylamino-3-methyltrihydropentalene)-dichloro-zirconiumCell ParametersExperimental 3D Coordinates
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CCDC 778226: Experimental Crystal Structure Determination

2011

Related Article: Bao-Hua Xu, G.Kehr, R.Frohlich, E.Nauha, G.Erker|2010|Dalton Trans.|39|9973|doi:10.1039/c0dt00515k

Space GroupCrystallographyCrystal SystemCrystal Structure3-(Dimethylamino)-1-methyldihydropentaleneCell ParametersExperimental 3D Coordinates
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CCDC 1833614: Experimental Crystal Structure Determination

2018

Related Article: Alexander F. R. Kilpatrick, Fu-Sheng Guo, Benjamin M. Day, Akseli Mansikkamäki, Richard A. Layfield, F. Geoffrey N. Cloke|2018|Chem.Commun.|54|7085|doi:10.1039/C8CC03516D

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameters(mu-(pentalene-14-diyl)bis(tri(propan-2-yl)silane))-(eta5-pentamethylcyclopentadienyl)-yttrium(iii)Experimental 3D Coordinates
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CCDC 778230: Experimental Crystal Structure Determination

2011

Related Article: Bao-Hua Xu, G.Kehr, R.Frohlich, E.Nauha, G.Erker|2010|Dalton Trans.|39|9973|doi:10.1039/c0dt00515k

Space GroupCrystallographyCrystal SystemCrystal StructureCell ParametersDichloro-(eta^5^-cyclopentadienyl)-(eta^5^-3-dimethylamino-dihydropentalene)-zirconiumExperimental 3D Coordinates
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CCDC 894774: Experimental Crystal Structure Determination

2013

Related Article: L.Pilia,E.Sessini,F.Artizzu,M.Yamashita,A.Serpe,K.Kubo,H.Ito, H.Tanaka,S.Kuroda,J.Yamada,P.Deplano,C.J.Gomez-Garcia,M.L.Mercuri|2013|Inorg.Chem.|52|423|doi:10.1021/ic302234j

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parametershexakis(25-bis(13-Dithiolan-2-ylidene)-1346-tetrathiapentalene) tris(345-trioxocyclopentene-12-diolato)-iron(iii) dichloromethane solvateExperimental 3D Coordinates
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CCDC 1986990: Experimental Crystal Structure Determination

2020

Related Article: Olivier Bonjour, Ilme Liblikas, Tõnis Pehk, Truong Khai-Nghi, Kari Rissanen, Lauri Vares, Patric Jannasch|2020|Green Chemistry|22|3940|doi:10.1039/D0GC00849D

Space GroupCrystallographyCrystal SystemCrystal StructureCell Parameterstrans-(55''-diethyltetrahydro-1'H3'H-dispiro[[13]dioxane-22'-pentalene-5'2''-[13]dioxane]-55''-diyl)dimethanolExperimental 3D Coordinates
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