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DFT/TDDFT investigation on bis-cyclometalated alkynylgold(III) complex: Comparison of absorption and emission properties

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Abstract

absorption and phosphorescent mechanism of three Au(III) complexes, Au(2,5-F2C6H3-C∧C∧C)(C≡C-C6H4N(C6H5)2 [Au25FPh], Au(3,5-F2C6H3-C∧C∧C)(C≡C-C6H4N(C6H5)2 [Au35FPh], and Au(3,5-F2C6H3-C∧C∧C)(C≡C-C6H4N(1H-indole)2 [Au35FID], are calculated and compared using density functional theory (DFT) and time-dependent DFT (TDDFT). The calculated results reveal that enlarging the center C∧C∧C ligand will result in the enhanced LMCT participation. This theoretical contribution allows design of new Au(III) complexes with higher phosphorescence efficiency.

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Authors and Affiliations

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

    LeiJiao Li, FuQuan Bai & HongXing Zhang

  2. Jilin Institute of Chemical Technology, Jilin, 132000, China

    LeiJiao Li

  3. College of Computer Science and Technology, Jilin University, Changchun, 130012, China

    HuiYing Li

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  1. LeiJiao Li
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  3. HongXing Zhang
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Correspondence to HongXing Zhang.

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Li, L., Bai, F., Zhang, H. et al. DFT/TDDFT investigation on bis-cyclometalated alkynylgold(III) complex: Comparison of absorption and emission properties. Sci. China Chem. 56, 641–647 (2013). https://doi.org/10.1007/s11426-013-4842-8

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