Triplet Excimer Formation in Platinum-Based Phosphors: A Theoretical Study of the Roles of Pt-Pt Bimetallic Interactions and Interligand π-π Interactions.
We have used density functional theory (DFT) and time-dependent DFT to investigate the geometric and electronic structure and the optical properties of the phosphorescent platinum compounds: Pt(II) (2-(4′,6′-difluorophenyl)pyridinato-N, C)(2,4-pentanedionato-O,O) (FPt1) and Pt(II) (2-(4′,6′-difluoro...
| Publicado en: | Journal of the American Chemical Society Vol. 131; no. 32; pp. 11371 - 11381 |
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| Autores principales: | , |
| Formato: | Artículo |
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American Chemical Society
8/19/2009
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=44027699&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 44027699 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 00027863 ACS jtl: Journal of the American Chemical Society issn: 00027863 maglogo: N pubinfo: dt: 8/19/2009 vid: 131 iid: 32 pid: 997 pub: American Chemical Society artinfo: ui: 44027699 10.1021/ja809924t ppf: 11371 ppct: 10 formats: tig: atl: Triplet Excimer Formation in Platinum-Based Phosphors: A Theoretical Study of the Roles of Pt-Pt Bimetallic Interactions and Interligand π-π Interactions. aug: au: Dongwook Kim Brédas, Jean-Luc affil: School of Chemistry and Biochemistry and Center for Organic Photonics and Electronics, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 su: Density functionals Functional analysis Electronic structure Optical properties Platinum compounds Phosphors Monomers Phosphorescence sug: subj: Density functionals Functional analysis Electronic structure Optical properties Platinum compounds Phosphors Monomers Phosphorescence ab: We have used density functional theory (DFT) and time-dependent DFT to investigate the geometric and electronic structure and the optical properties of the phosphorescent platinum compounds: Pt(II) (2-(4′,6′-difluorophenyl)pyridinato-N, C)(2,4-pentanedionato-O,O) (FPt1) and Pt(II) (2-(4′,6′-difluorophenyl)pyridinato-N,C)(1,3-propanedionato-O,O) (FPt0). We first examined isolated compounds (monomers) and evaluated their photophysical properties at the ground-state and lowest triplet excited-state (T) geometries; the characteristics of the S - T transitions are nearly identical in both compounds. Dimers of FPt0 and of FPt1 were then studied in order to shed light, at least qualitatively, on the respective role of Pt-Pt bimetallic interactions and interligand π-π interactions in the formation of excimer structures. While the Pt-Pt interactions are critical for excimer formation, the interligand π-π interactions also play a significant role in determining the optimal excimer geometry and the magnitude of the phosphorescence energy lowering in going from the monomer to the aggregated dimer. The distorted cofacial-type excimer structures found for FPt1, with a Pt-Pt distance around 2.9 A and interligand distances around 3.5-3.8 Å, lead to phosphorescence energy lowerings with respect to the monomer on the order of 0.7-0.96 eV, in very good agreement with experiment. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2009 holdings: @attributes: islocal: N |
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