File Download

There are no files associated with this item.

  Links for fulltext
     (May Require Subscription)
Supplementary

Article: Electronic structures and spectroscopic properties of [Pt(CNMe)2(CN)2]n (n = 1-4): A theoretical exploration of promising phosphorescent materials

TitleElectronic structures and spectroscopic properties of [Pt(CNMe)2(CN)2]n (n = 1-4): A theoretical exploration of promising phosphorescent materials
Authors
KeywordsAb Initio Calculations
Dft Calculations
Excited States
Luminescence
Platinum(Ii) Oligomer
Issue Date2007
PublisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.eurjic.org
Citation
European Journal Of Inorganic Chemistry, 2007 n. 15, p. 2181-2188 How to Cite?
AbstractThe structures of [Pt(CNMe)2(CN)2]n (n = 1-4) in the ground states (S0) and lowest-energy triplet excited states (T1) were calculated by using the second-order Møller-Plesset perturbation (MP2) and density functional theory (DFT) methods, respectively. The MP2 results show that the formation of the dimer causes a significant red shift in emission energy, and the frequency calculations reveal that a weak metal-metal interaction exists in the S 0 state, which is greatly enhanced in the 3[d σ·pσ] excited state. The aggregation of [Pt(CNMe)2-(CN)2]n (n = 1-4) was explored by using the slate-type VWN functional in the DFT method. The 3B u→1Ag transition in the dimer at 509 nm corresponds to the experimental higher-energy emission at 530 nm in CH 3CN solution, while the 3A′→ 1A′ transitions in the trimer and tetramer at 557 and 650 nm, respectively, are responsible for the low-energy emission at 584 nm observed experimentally. The analyses of the Wiberg bond indices for the Pt-Pt bond indicate that the dimer may be the most stable form in solution and that the oligomer species (n = 3 and 4) can be treated as a special dimer in which the excess z electron ligand is bonded to the Pt atoms of the central dimer. © Wiley-VCH Verlag GmbH & Co. KGaA, 2007.
Persistent Identifierhttp://hdl.handle.net/10722/168122
ISSN
2015 Impact Factor: 2.686
2015 SCImago Journal Rankings: 1.018
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorZhou, Xen_US
dc.contributor.authorZhang, HXen_US
dc.contributor.authorPan, QJen_US
dc.contributor.authorLi, MXen_US
dc.contributor.authorWang, Yen_US
dc.contributor.authorChe, CMen_US
dc.date.accessioned2012-10-08T03:15:21Z-
dc.date.available2012-10-08T03:15:21Z-
dc.date.issued2007en_US
dc.identifier.citationEuropean Journal Of Inorganic Chemistry, 2007 n. 15, p. 2181-2188en_US
dc.identifier.issn1434-1948en_US
dc.identifier.urihttp://hdl.handle.net/10722/168122-
dc.description.abstractThe structures of [Pt(CNMe)2(CN)2]n (n = 1-4) in the ground states (S0) and lowest-energy triplet excited states (T1) were calculated by using the second-order Møller-Plesset perturbation (MP2) and density functional theory (DFT) methods, respectively. The MP2 results show that the formation of the dimer causes a significant red shift in emission energy, and the frequency calculations reveal that a weak metal-metal interaction exists in the S 0 state, which is greatly enhanced in the 3[d σ·pσ] excited state. The aggregation of [Pt(CNMe)2-(CN)2]n (n = 1-4) was explored by using the slate-type VWN functional in the DFT method. The 3B u→1Ag transition in the dimer at 509 nm corresponds to the experimental higher-energy emission at 530 nm in CH 3CN solution, while the 3A′→ 1A′ transitions in the trimer and tetramer at 557 and 650 nm, respectively, are responsible for the low-energy emission at 584 nm observed experimentally. The analyses of the Wiberg bond indices for the Pt-Pt bond indicate that the dimer may be the most stable form in solution and that the oligomer species (n = 3 and 4) can be treated as a special dimer in which the excess z electron ligand is bonded to the Pt atoms of the central dimer. © Wiley-VCH Verlag GmbH & Co. KGaA, 2007.en_US
dc.languageengen_US
dc.publisherWiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.eurjic.orgen_US
dc.relation.ispartofEuropean Journal of Inorganic Chemistryen_US
dc.subjectAb Initio Calculationsen_US
dc.subjectDft Calculationsen_US
dc.subjectExcited Statesen_US
dc.subjectLuminescenceen_US
dc.subjectPlatinum(Ii) Oligomeren_US
dc.titleElectronic structures and spectroscopic properties of [Pt(CNMe)2(CN)2]n (n = 1-4): A theoretical exploration of promising phosphorescent materialsen_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/ejic.200700128en_US
dc.identifier.scopuseid_2-s2.0-34250788017en_US
dc.identifier.hkuros137049-
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-34250788017&selection=ref&src=s&origin=recordpageen_US
dc.identifier.issue15en_US
dc.identifier.spage2181en_US
dc.identifier.epage2188en_US
dc.identifier.isiWOS:000246856900009-
dc.publisher.placeGermanyen_US
dc.identifier.scopusauthoridZhou, X=7410091709en_US
dc.identifier.scopusauthoridZhang, HX=36077448000en_US
dc.identifier.scopusauthoridPan, QJ=7202997846en_US
dc.identifier.scopusauthoridLi, MX=36068008700en_US
dc.identifier.scopusauthoridWang, Y=8637619000en_US
dc.identifier.scopusauthoridChe, CM=7102442791en_US

Export via OAI-PMH Interface in XML Formats


OR


Export to Other Non-XML Formats