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Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation

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Abstract

Two copper(I) complexes [Cu(Pyz-Phen)2]PF6 (1) and [Cu(POP)(Pyz-Phen)]PF6 (2) (Pyz-Phen = pyrazino[2,3-f] [1, 10]phenanthroline, POP = bis[2-diphenylphosphino]-phenyl]ether) have been synthesized and characterized. The photophysical properties of these complexes in solution have been studied. The electronic absorption spectrum of complexes 1 exhibit the lowest-lying MLCT absorption band at 459 nm and high-energy ligand-based transitions at 275 nm, while that of complex 2 exhibits the MLCT/LLCT band at 400 nm and ligand π-π* band at 262 nm. In addition, both 1 and 2 show similar phosphorescence 3MLCT/3LLCT emissions with maximum emission wavelengths of 569 and 572 nm, respectively. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) were employed to rationalize the photophysical properties of the complexes studied. The theoretical data confirm the assignment of the experimental absorption spectra and the nature of the emitting states.

Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands

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Acknowledgments

The authors acknowledge financial support by the National Natural Science Foundation of China (No.21462020, 21443010, and 21563013) and Jiangxi Science and Technology Normal University Key Laboratory of Organic-inorganic Composite Materials (Key training base). They 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, Jiangxi, 330013, People’s Republic of China

    Shengxian Xu, Jinglan Wang, Feng Zhao & Hongying Xia

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

    Yibo Wang

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  1. Shengxian Xu
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  2. Jinglan Wang
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  3. Feng Zhao
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Correspondence to Feng Zhao or Hongying Xia.

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Xu, S., Wang, J., Zhao, F. et al. Photophysical properties of copper(I) complexes containing pyrazine-fused phenanthroline ligands: a joint experimental and theoretical investigation. J Mol Model 21, 313 (2015). https://doi.org/10.1007/s00894-015-2857-0

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