A new phosphorescent heteroleptic cuprous complex with a neutral 2-methylquinolin-8-ol ligand: synthesis, structure characterization, properties and TD–DFT calculations
In: Acta Crystallographica Section C Structural Chemistry, Jg. 73 (2017-05-26), S. 486-491
Online
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Zugriff:
Luminescent CuI complexes have emerged as promising substitutes for phosphorescent emitters based on Ir, Pt and Os due to their abundance and low cost. The title heteroleptic cuprous complex, [9,9-dimethyl-4,5-bis(diphenylphosphanyl)-9H-xanthene-κ2 P,P](2-methylquinolin-8-ol-κ2 N,O)copper(I) hexafluorophosphate, [Cu(C10H9NO)(C39H32OP2)]PF6, conventionally abbreviated as [Cu(Xantphos)(8-HOXQ)]PF6, where Xantphos is the chelating diphosphine ligand 9,9-dimethyl-4,5-bis(diphenylphosphanyl)-9H-xanthene and 8-HOXQ is the N,O-chelating ligand 2-methylquinolin-8-ol that remains protonated at the hydroxy O atom, is described. In this complex, the asymmetric unit consists of a hexafluorophosphate anion and a whole mononuclear cation, where the CuI atom is coordinated by two P atoms from the Xantphos ligand and by the N and O atoms from the 8-HOXQ ligand, giving rise to a tetrahedral CuP2NO coordination geometry. The electronic absorption and photoluminescence properties of this complex have been studied on as-synthesized samples, whose purity had been determined by powder X-ray diffraction. In the detailed TD–DFT (time-dependent density functional theory) studies, the yellow emission appears to be derived from the inter-ligand charge transfer and metal-to-ligand charge transfer (M+L′)→LCT excited state (LCT is ligand charge transfer).
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A new phosphorescent heteroleptic cuprous complex with a neutral 2-methylquinolin-8-ol ligand: synthesis, structure characterization, properties and TD–DFT calculations
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Autor/in / Beteiligte Person: | Song, Li ; Tian Gen Wang ; Wen Xiang Chai ; Rong Er Shou ; Lai Shun Qin |
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Zeitschrift: | Acta Crystallographica Section C Structural Chemistry, Jg. 73 (2017-05-26), S. 486-491 |
Veröffentlichung: | International Union of Crystallography (IUCr), 2017 |
Medientyp: | unknown |
ISSN: | 2053-2296 (print) |
DOI: | 10.1107/s2053229617007549 |
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