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Copper(I) complexes of phenanthrolineimidazole ligands: structures, photophysical properties, and quantum chemical studies

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Abstract

Three copper(I) complexes, [Cu(PimP)(POP)]PF6 (1), [Cu(NimP)(POP)]PF6 (2), and [Cu(AimP)(POP)]PF6 (3) (PimP = 2-phenyl-1H-imidazo[4,5-f][1,10]phenanthroline, NimP = 2-(2-naphthyl-1H-imidazo[4,5-f]phenanthroline, AimP = 2-(9-anthryl)-1H-imidazo[4,5-f]phenanthroline, POP = bis[2-diphenylphosphino]-phenyl)ether) have been synthesized and characterized. Investigations into the effects of the varying substituents on the structural, absorption, and emission characteristics of the corresponding complexes are presented. Complexes 1 and 2 exhibit similar photophysical properties with the weaker lowest lying MLCT absorption at λ > 400 nm and the phosphorescence 3MLCT/3LLCT emission in the range of 570–590 nm, whereas complex 3 shows different absorption and emission properties, in which the LLCT absorption band is overlapped with the structured absorption bands belonging to the characteristic peaks of the anthracene moiety, and the emitting excited state is described as the 3LLCT character. Density functional theory and time-dependent density functional theory calculations were employed to rationalize the photophysical properties of the complexes.

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Acknowledgments

The work was supported by the National Natural Science Foundation of China (Nos. 21462020 and 21443010), Jiangxi Science and Technology Normal University Key Laboratory of Organic–Inorganic Composite Materials (Key training base), and the Natural Science Foundation of Jiangxi Province (No. 20151BAB203006). The authors thank the Guizhou University High Performance Computation Chemistry Laboratory (GHPCC) for help with computational studies.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Jiangxi Science and Technology Normal University, Fenglin Street, Nanchang, 330013, Jiangxi, People’s Republic of China

    Sheng-Xian Xu, Jing-Lan Wang, Feng Zhao & Hong-Ying Xia

  2. Key Laboratory of Guizhou High Performance Computational Chemistry, Department of Chemistry, Guizhou University, Guiyang, 550025, People’s Republic of China

    Yi-bo Wang

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  1. Sheng-Xian Xu
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  2. Jing-Lan Wang
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  3. Feng Zhao
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Correspondence to Feng Zhao or Hong-Ying Xia.

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Xu, SX., Wang, JL., Zhao, F. et al. Copper(I) complexes of phenanthrolineimidazole ligands: structures, photophysical properties, and quantum chemical studies. Transition Met Chem 40, 723–732 (2015). https://doi.org/10.1007/s11243-015-9967-5

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