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Article: Electronic structures and spectroscopic properties of [Pt(CNMe)2(CN)2]n (n = 1-4): A theoretical exploration of promising phosphorescent materials
Title | Electronic structures and spectroscopic properties of [Pt(CNMe)2(CN)2]n (n = 1-4): A theoretical exploration of promising phosphorescent materials |
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Authors | |
Keywords | Ab Initio Calculations Dft Calculations Excited States Luminescence Platinum(Ii) Oligomer |
Issue Date | 2007 |
Publisher | Wiley - 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? |
Abstract | The 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 Identifier | http://hdl.handle.net/10722/168122 |
ISSN | 2023 Impact Factor: 2.2 2023 SCImago Journal Rankings: 0.481 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Zhou, X | en_US |
dc.contributor.author | Zhang, HX | en_US |
dc.contributor.author | Pan, QJ | en_US |
dc.contributor.author | Li, MX | en_US |
dc.contributor.author | Wang, Y | en_US |
dc.contributor.author | Che, CM | en_US |
dc.date.accessioned | 2012-10-08T03:15:21Z | - |
dc.date.available | 2012-10-08T03:15:21Z | - |
dc.date.issued | 2007 | en_US |
dc.identifier.citation | European Journal Of Inorganic Chemistry, 2007 n. 15, p. 2181-2188 | en_US |
dc.identifier.issn | 1434-1948 | en_US |
dc.identifier.uri | http://hdl.handle.net/10722/168122 | - |
dc.description.abstract | The 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.language | eng | en_US |
dc.publisher | Wiley - V C H Verlag GmbH & Co KGaA. The Journal's web site is located at http://www.eurjic.org | en_US |
dc.relation.ispartof | European Journal of Inorganic Chemistry | en_US |
dc.subject | Ab Initio Calculations | en_US |
dc.subject | Dft Calculations | en_US |
dc.subject | Excited States | en_US |
dc.subject | Luminescence | en_US |
dc.subject | Platinum(Ii) Oligomer | en_US |
dc.title | Electronic structures and spectroscopic properties of [Pt(CNMe)2(CN)2]n (n = 1-4): A theoretical exploration of promising phosphorescent materials | en_US |
dc.type | Article | en_US |
dc.identifier.email | Che, CM:cmche@hku.hk | en_US |
dc.identifier.authority | Che, CM=rp00670 | en_US |
dc.description.nature | link_to_subscribed_fulltext | en_US |
dc.identifier.doi | 10.1002/ejic.200700128 | en_US |
dc.identifier.scopus | eid_2-s2.0-84962432270 | en_US |
dc.identifier.hkuros | 137049 | - |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-34250788017&selection=ref&src=s&origin=recordpage | en_US |
dc.identifier.issue | 15 | en_US |
dc.identifier.spage | 2181 | en_US |
dc.identifier.epage | 2188 | en_US |
dc.identifier.isi | WOS:000246856900009 | - |
dc.publisher.place | Germany | en_US |
dc.identifier.scopusauthorid | Zhou, X=7410091709 | en_US |
dc.identifier.scopusauthorid | Zhang, HX=36077448000 | en_US |
dc.identifier.scopusauthorid | Pan, QJ=7202997846 | en_US |
dc.identifier.scopusauthorid | Li, MX=36068008700 | en_US |
dc.identifier.scopusauthorid | Wang, Y=8637619000 | en_US |
dc.identifier.scopusauthorid | Che, CM=7102442791 | en_US |
dc.identifier.issnl | 1434-1948 | - |