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TD-DFT studies on electronic and spectral properties of platinum(II) complexes with phenol and pyridine groups

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Abstract

The molecular structures of the ground and the lowest triplet states for a series of Pt(II) complexes PtLCl(1)[L=6-(2-hydroxyphenyl)-2,2′-bipyridine], Pt(pp)2[pp=2-(2-hydroxyphenyl)pyridine](2), PtbpyCl2(bpy=2,2′-bipyridine)(3), and the free tridentate L ligand(4) were optimized by the density functional theory B3LYP and UB3LYP methods, respectively. On the basis of optimized geometries, the spectral properties were investigated with time-dependent density functional theory(TD-DFT). In comparison with those of complexes 2 and 3, the more rigid structure of complex 1 together with its low rate of the radiationless decay via nonemissive d-d state leads to higher photoluminescence quantum efficiency. And the phosphorescence quantum efficiency of complex 1 can be easily controlled by modifying auxiliary ligands. The introduction of fluorine ligand into complexes can effectively increase the radiation transition rate and decrease the radiationless d-d transition rate, and as a result, a novel complex PtLF(5) might be a good phosphorescent material suitable for organic electronic devices.

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Authors and Affiliations

  1. Institute of Functional Material Chemistry, Faculty of Chemistry, Northeast Normal University, Changchun, 130024, P. R. China

    Shan-shan Zhao, Li-li Shi, Zhong-min Su, Yun Geng & Liang Zhao

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  1. Shan-shan Zhao
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  2. Li-li Shi
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  3. Zhong-min Su
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  4. Yun Geng
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  5. Liang Zhao
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Corresponding author

Correspondence to Zhong-min Su.

Additional information

Supported by the National Basic Research Program of China(No.2009CB623605) and the National Natural Science Foundation of China(Nos.20903020, 21131001).

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Zhao, Ss., Shi, Ll., Su, Zm. et al. TD-DFT studies on electronic and spectral properties of platinum(II) complexes with phenol and pyridine groups. Chem. Res. Chin. Univ. 29, 361–365 (2013). https://doi.org/10.1007/s40242-013-2138-3

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  • DOI: https://doi.org/10.1007/s40242-013-2138-3

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