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Theoretical insights into the effect of ligands on platinum(II) complexes with a bidentate bis(o-carborane) ligand structure†

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Abstract

Carboranes feature a wealth of unique structures and properties in phosphorescent transition-metal complexes (PTMCs). Herein, we identify the influence between the electronic structure in carboranes and the main ligand based on the density functional theory (DFT) and time-dependent density functional theory (TD-DFT), which affects the phosphorescence properties of carborane-containing Pt compounds. Furthermore, the mechanism, including singlet–triplet splitting energies ΔE(Sn – T1), transition dipole moment for S0 – Sn transitions, the zero-field splitting (ZFS), the radiative decay rate constant (kr), the Huang–Rhys factor (S), and the spin–orbit coupling (SOC) matrix elements <T1|H SOC|Sn> have been carefully investigated. The results presented here reveal the functional action 1,1’-bis(o-carborane) contributes to the emission process owing to the manipulation of main ligand dtb-bpy and complex 1a shows promising prospects for achieving highly efficient phosphorescence via engineering the conjugation of the main ligand dtb-bpy.

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Authors and Affiliations

  1. School of Chemistry and Chemical Engineering, Southwest University, Key Laboratory of Luminescence and Real-Time Analytical Chemistry (Southwest University), Ministry of Education, 400715, Chongqing, China

    Ancong Zhao, Wanlin Cai, Xi Yan, Huize Zhang & Wei Shen

  2. School of Elementary Education, Chongqing Normal University, 400715, Chongqing, China

    Jian Wang

Authors
  1. Ancong Zhao
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  2. Wanlin Cai
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  3. Xi Yan
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  4. Huize Zhang
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  5. Jian Wang
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  6. Wei Shen
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Correspondence to Ancong Zhao.

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Electronic supplementary information (ESI) available. See DOI: 10.1039/ c9pp00251k

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Zhao, A., Cai, W., Yan, X. et al. Theoretical insights into the effect of ligands on platinum(II) complexes with a bidentate bis(o-carborane) ligand structure†. Photochem Photobiol Sci 18, 2421–2429 (2019). https://doi.org/10.1039/c9pp00251k

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  • DOI: https://doi.org/10.1039/c9pp00251k

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