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The first principle study on the spectra of FPt monomer and its excimer

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Abstract

The structural, electronic and spectroscopic properties of monomer FPt (2-(4′,6′-difluorophenyl)pyridinato-N,C 2′)(2,4-pentanedionato- O,O) (1) and dimer [FPt]2 (2) were explored within the density functional theory (DFT) and time-dependent DFT (TD-DFT). The calculated geometry parameters and spectroscopic results agree well with the experimental observation. In the ground state, FPt exists in the form of monomer, while in the excited state, dimer [FPt]2 forms with a Pt-Pt contraction of 0.05 nm due to the promotion of σ[d z2(Pt2)] to π*(phenylryridyl) and σ[p z (Pt2)]. Transition properties of monomer and excimer are different in nature: the former originates from mixed transitions of 3MLCT and 3ILCT, while the latter is dominated by 3MMLCT transition.

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Authors and Affiliations

  1. Institute of Theoretical and Simulation Chemistry, Academy of Fundamental and Interdisciplinary Science, Harbin Institute of Technology, Harbin, 150008, China

    Xin Zhou

  2. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun, 130023, China

    HongXing Zhang

  3. School of Chemistry and Materials Science, Heilongjiang University, Harbin, 150080, China

    QingJiang Pan

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  1. Xin Zhou
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  2. HongXing Zhang
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Correspondence to HongXing Zhang.

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Zhou, X., Zhang, H. & Pan, Q. The first principle study on the spectra of FPt monomer and its excimer. Sci. China Chem. 54, 968–974 (2011). https://doi.org/10.1007/s11426-011-4267-1

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  • DOI: https://doi.org/10.1007/s11426-011-4267-1

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