Jun-ying Weng, Ting-ting Zhou, Ying-hui Zhang. Pseudo-Bonding Interaction between Boron-doped Heterofullerene and Zinc Porphine Predicted by DFT Calculation (cited: 1)[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 285-290. doi: 10.1063/1674-0068/27/03/285-290
Citation: Jun-ying Weng, Ting-ting Zhou, Ying-hui Zhang. Pseudo-Bonding Interaction between Boron-doped Heterofullerene and Zinc Porphine Predicted by DFT Calculation (cited: 1)[J]. Chinese Journal of Chemical Physics , 2014, 27(3): 285-290. doi: 10.1063/1674-0068/27/03/285-290

Pseudo-Bonding Interaction between Boron-doped Heterofullerene and Zinc Porphine Predicted by DFT Calculation (cited: 1)

doi: 10.1063/1674-0068/27/03/285-290
  • Received Date: 2013-02-07
  • Theoretical study on the supramolecular complexes formed between boron-doped het-erofullerene (C59B) and zinc porphine (ZnP), namely C59B-ZnP and its anion species C59B--ZnP, was performed by density functional theory calculation at wB97XD/6-31G(d)level. Strong interaction between porphyrin and heterofullerene moiety was predicted for these complexes based on geometry and electronic structure analysis. Especially, pseudo-bonding interaction occurring between the B atom of fullerene and the N atom of porphyrin was predicted to occur in C59B-ZnP complex, but be broken in C59B--ZnP complex. Time-dependent density functional theory calculation manifests the redshift of electron absorption for ZnP upon the interaction with heterofullerene.

     

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