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A Special Conjugated Model around sp3 Carbon Atoms: Density Functional Theory Study on the Homoaromatic Electron Delocalization and Applications of Benzo-Fused Tetra(triptycene)porphyrins

Authors

  • Dongdong Qi,

    1. Department of Chemistry, University of Science and Technology Beijing, Beijing 100083 (China), Fax: (+86) (0)10 6233 2462
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  • Lijuan Zhang,

    1. Department of Chemistry, University of Science and Technology Beijing, Beijing 100083 (China), Fax: (+86) (0)10 6233 2462
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  • Luyang Zhao,

    1. Department of Chemistry, University of Science and Technology Beijing, Beijing 100083 (China), Fax: (+86) (0)10 6233 2462
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  • Dr. Xue Cai,

    1. Department of Chemistry, University of Science and Technology Beijing, Beijing 100083 (China), Fax: (+86) (0)10 6233 2462
    2. Department of Chemistry, Mudanjiang Normal College, Mudanjiang 157012 (China)
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  • Prof. Dr. Jianzhuang Jiang

    Corresponding author
    1. Department of Chemistry, University of Science and Technology Beijing, Beijing 100083 (China), Fax: (+86) (0)10 6233 2462
    • Department of Chemistry, University of Science and Technology Beijing, Beijing 100083 (China), Fax: (+86) (0)10 6233 2462
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Abstract

The three-unit homoaromatic electron-delocalizing nature of the benzo-fused tetra(triptycene)porphyrins (TTPs) with a three-dimensional conjugated model is clarified using density functional theory studies. Due to the electron delocalization, the unidirectional photon-induced current of this kind of TTP molecular skeleton with a highest efficiency of about 90 % in the range between 350 and 500 nm gives them great potential as efficient solar antenna collectors. In addition, their active triptycene cups fused at the central porphyrin core render possible potential application in host–guest chemistry.

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