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Issue 42, 2010
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Structural and electronic properties of luminescent copper(i) halide complexes of bis[2-(diphenylphosphano)phenyl] ether (DPEphos). Crystal structure of [CuCl(DPEphos)(dmpymtH]

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Abstract

Heteroleptic copper(I) halide complexes containing the bis[2-(diphenylphosphano)phenyl]ether (DPEphos) ligand and the heterocyclic thioamides pyridine-2(1H)-thione (py2SH), pyrimidine-2(1H)-thione (pymtH) or 4,6-dimethylpyrimidine-2(1H)-thione (dmpymtH) have been synthesized and characterized by 1H-NMR, IR spectroscopy, elemental analyses and melting point determinations. The complexes can be readily obtained by the addition of the thione ligand to a CuXdiphosphane adduct in dichloromethaneethanol solution. The molecular structure of [CuCl(DPEphos)(dmpymtH)] complex has been established by single-crystal X-ray diffraction. The structure features a tetrahedral copper(I) center with two phosphorus atoms from the chelating diphos ligand, one halogen atom and the exocyclic sulfur atom of the heterocyclic thioamide unit. The complexes are strongly emissive in the solid state at ambient temperature. DFT and TD-DFT calculations were employed to study the structural, electronic and photophysical properties of the novel complexes. Electronic absorption spectra show two broad bands in the regions 275–290 and 380–398 nm of mixed MLCT/IL character. Intense blue–green emission is observed in the region 500–558 nm for complexes having py2SH or dmpymtH thione ligands. The emitting first triplet excited state, T1 is mainly localized on the thione ligand.

Graphical abstract: Structural and electronic properties of luminescent copper(i) halide complexes of bis[2-(diphenylphosphano)phenyl] ether (DPEphos). Crystal structure of [CuCl(DPEphos)(dmpymtH]

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Supplementary files

Article information


Submitted
10 Apr 2010
Accepted
30 Jul 2010
First published
04 Oct 2010

Dalton Trans., 2010,39, 10238-10248
Article type
Paper

Structural and electronic properties of luminescent copper(I) halide complexes of bis[2-(diphenylphosphano)phenyl] ether (DPEphos). Crystal structure of [CuCl(DPEphos)(dmpymtH]

P. Aslanidis, P. J. Cox and A. C. Tsipis, Dalton Trans., 2010, 39, 10238
DOI: 10.1039/C0DT00286K

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