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Article: The quest for PdII-PdII interactions: Structural and spectroscopic studies and ab initio calculations on dinuclear [Pd2(CN)4(μ-diphosphane)2] complexes

TitleThe quest for PdII-PdII interactions: Structural and spectroscopic studies and ab initio calculations on dinuclear [Pd2(CN)4(μ-diphosphane)2] complexes
Authors
KeywordsAb Initio Calculations
Metal-Metal Interactions
Palladium
Uv/Vis Spectroscopy
Issue Date2003
PublisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.wiley-vch.de/home/chemistry
Citation
Chemistry - A European Journal, 2003, v. 9 n. 13, p. 3055-3064 How to Cite?
AbstractStructural and spectroscopic properties of and theoretical investigations on dinuclear [Pd2(CN)4(P-P)2] (P - P = bis(dicyclohexylphosphanyl)-methane (1), bis(dimethylphosphanyl)-methane (2)) and mononuclear trans-[Pd(CN)2(PCy3)2] (3) complexes are described. X-ray structural analyses reveal Pd ⋯ Pd distances of 3.0432(7) and 3.307(4) Å in 1 and 2, respectively. The absorption bands at λ > 270 nm in 1 and 2 have 4dσ* →5pσ electronic-transition character. Calculations at the CIS level indicate that the two low-lying dipole-allowed electronic transition bands in model complex [Pd2(CN)4(μ-H2- PCH2PH2)2] at 303 and 289 nm are due to combinations of many orbital transitions. The calculated interaction-energy curve for the skewed dimer [{trans-[Pd(CN)2(PH3)2]}2] is attractive at the MP2 level and implies the existence of a weak PdII-PdII interaction.
Persistent Identifierhttp://hdl.handle.net/10722/167814
ISSN
2015 Impact Factor: 5.771
2015 SCImago Journal Rankings: 2.323
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorXia, BHen_US
dc.contributor.authorChe, CMen_US
dc.contributor.authorZhou, ZYen_US
dc.date.accessioned2012-10-08T03:11:55Z-
dc.date.available2012-10-08T03:11:55Z-
dc.date.issued2003en_US
dc.identifier.citationChemistry - A European Journal, 2003, v. 9 n. 13, p. 3055-3064en_US
dc.identifier.issn0947-6539en_US
dc.identifier.urihttp://hdl.handle.net/10722/167814-
dc.description.abstractStructural and spectroscopic properties of and theoretical investigations on dinuclear [Pd2(CN)4(P-P)2] (P - P = bis(dicyclohexylphosphanyl)-methane (1), bis(dimethylphosphanyl)-methane (2)) and mononuclear trans-[Pd(CN)2(PCy3)2] (3) complexes are described. X-ray structural analyses reveal Pd ⋯ Pd distances of 3.0432(7) and 3.307(4) Å in 1 and 2, respectively. The absorption bands at λ > 270 nm in 1 and 2 have 4dσ* →5pσ electronic-transition character. Calculations at the CIS level indicate that the two low-lying dipole-allowed electronic transition bands in model complex [Pd2(CN)4(μ-H2- PCH2PH2)2] at 303 and 289 nm are due to combinations of many orbital transitions. The calculated interaction-energy curve for the skewed dimer [{trans-[Pd(CN)2(PH3)2]}2] is attractive at the MP2 level and implies the existence of a weak PdII-PdII interaction.en_US
dc.languageengen_US
dc.publisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.wiley-vch.de/home/chemistryen_US
dc.relation.ispartofChemistry - A European Journalen_US
dc.subjectAb Initio Calculationsen_US
dc.subjectMetal-Metal Interactionsen_US
dc.subjectPalladiumen_US
dc.subjectUv/Vis Spectroscopyen_US
dc.titleThe quest for PdII-PdII interactions: Structural and spectroscopic studies and ab initio calculations on dinuclear [Pd2(CN)4(μ-diphosphane)2] complexesen_US
dc.typeArticleen_US
dc.identifier.emailChe, CM:cmche@hku.hken_US
dc.identifier.authorityChe, CM=rp00670en_US
dc.description.naturelink_to_subscribed_fulltexten_US
dc.identifier.doi10.1002/chem.200204698en_US
dc.identifier.scopuseid_2-s2.0-0041364515en_US
dc.identifier.hkuros94119-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-0041364515&selection=ref&src=s&origin=recordpageen_US
dc.identifier.volume9en_US
dc.identifier.issue13en_US
dc.identifier.spage3055en_US
dc.identifier.epage3064en_US
dc.identifier.isiWOS:000184140700013-
dc.publisher.placeGermanyen_US
dc.identifier.scopusauthoridXia, BH=7102762241en_US
dc.identifier.scopusauthoridChe, CM=7102442791en_US
dc.identifier.scopusauthoridZhou, ZY=7406096262en_US

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