Synthesis, Crystal Structure and Photoluminescence of a TADF Dinuclear Cu(I) Complex

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摘要 A binuclear Cu(I) complex [Cu(PCNP)(mepypz)]2(BF4)2 (1, PCNP = 2,6-bis(diphenylphosphine)-benzonitrile, mepypz = 2-(1H-pyrazol-3-yl)pyridine) was synthesized from the reaction of Cu(CH3CN)4BF4, PCNP and mepypz in CH2Cl2 at room temperature. The compound was characterized by NMR, UV-vis and X-ray single-crystal structure analysis. It crystallizes in monoclinic space group P21/c with a = 14.0139(5), b = 11.8149(3), c = 27.1248(10) Å, β = 96.686(4)°, V = 4460.6(3) Å3, Z = 2, Mr = 1561.97, Dc = 1.163 g/cm3, F(000) = 1600.0, μ = 1.774 mm–1, GOOF = 1.071, the final R = 0.0523 and wR = 0.1412 for 7919 observed reflections with I > 2σ(I). The Cu atoms in the complex are four-coordinated and adopt a distorted tetrahedral coordination geometry. In the solid state, the complex exhibits yellowish-green emission with a peak wavelength of 546 nm, a lifetime of 390 μs, and a quantum yield of 0.45 at room temperature. The temperature-dependent investigation of luminescent properties suggests that the complex emits thermally activated delayed fluorescence (TADF) at room temperature.

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	唐胜
	余荣民
	卢灿忠

关键词 ： Cu(I) complex, crystal structure, photoluminescence, DFT calculation

Abstract： A binuclear Cu(I) complex [Cu(PCNP)(mepypz)]2(BF4)2 (1, PCNP = 2,6-bis(diphenylphosphine)-benzonitrile, mepypz = 2-(1H-pyrazol-3-yl)pyridine) was synthesized from the reaction of Cu(CH3CN)4BF4, PCNP and mepypz in CH2Cl2 at room temperature. The compound was characterized by NMR, UV-vis and X-ray single-crystal structure analysis. It crystallizes in monoclinic space group P21/c with a = 14.0139(5), b = 11.8149(3), c = 27.1248(10) Å, β = 96.686(4)°, V = 4460.6(3) Å3, Z = 2, Mr = 1561.97, Dc = 1.163 g/cm3, F(000) = 1600.0, μ = 1.774 mm–1, GOOF = 1.071, the final R = 0.0523 and wR = 0.1412 for 7919 observed reflections with I > 2σ(I). The Cu atoms in the complex are four-coordinated and adopt a distorted tetrahedral coordination geometry. In the solid state, the complex exhibits yellowish-green emission with a peak wavelength of 546 nm, a lifetime of 390 μs, and a quantum yield of 0.45 at room temperature. The temperature-dependent investigation of luminescent properties suggests that the complex emits thermally activated delayed fluorescence (TADF) at room temperature.

Key words： Cu(I) complex crystal structure photoluminescence DFT calculation

收稿日期: 2021-02-02 出版日期: 2021-09-09

基金资助:This project was supported by the National Natural Science Foundation of China (21521061, 51672271, 21671190)

通讯作者: czlu@fjirsm.ac.cn E-mail: czlu@fjirsm.ac.cn

引用本文:

唐胜;余荣民;卢灿忠. Synthesis, Crystal Structure and Photoluminescence of a TADF Dinuclear Cu(I) Complex[J]. 结构化学, 2021, 40(9): 1145-1151.
TANG Sheng;YU Rong-Min;LU Can-Zhong. Synthesis, Crystal Structure and Photoluminescence of a TADF Dinuclear Cu(I) Complex. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2021, 40(9): 1145-1151.

链接本文:

http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2021/V40/I9/1145

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