Citation: Qian-Qian GAO, Qing-Tang YUAN, Xu-Feng SONG, Yan-Min YU, Jing GUO. Theoretical Study on Regulation of Photoelectric Properties of Zinc Porphyrin Dyes with Heterocyclopentadiene as π-Bridge[J]. Chinese Journal of Inorganic Chemistry, ;2022, 38(2): 295-303. doi: 10.11862/CJIC.2022.018 shu

Theoretical Study on Regulation of Photoelectric Properties of Zinc Porphyrin Dyes with Heterocyclopentadiene as π-Bridge

Beijing Key Laboratory for Green Catalysis and Separation, Department of Environmental Chemical Engineering, Beijing University of Technology, Beijing 100124, China

Corresponding author: Yan-Min YU, ymyu@bjut.edu.cn
Received Date: 11 August 2021
Revised Date: 18 November 2021

Figures(7)

To explore the regulation of photoelectric properties of zinc porphyrin dyes with heterocyclopentadiene as π-bridge, six new zinc porphyrin dyes were designed by introducing heterocyclopentadiene with different heteroatoms as the π-bridge based on the reference dye YD2-o-C8. The frontier molecular orbital energy levels, absorption spectra, and the hole-electron separation characteristics of the designed dyes were investigated using the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. The results show that compared with the reference dye YD2-o-C8, the introduction of heterocyclopentadiene in π-bridge can improve the photoelectric performance of dyes. The photoelectric properties of porphyrin dyes can be regulated by changing heteroatoms. Further analysis on the relationship between the properties of heterocyclopentadienes and the photoelectric performance of the porphyrin dyes shows that the lowest unoccupied molecular orbital energy level of heterocyclopentadienes has a good linear relationship with the photoelectric properties of the designed porphyrin dyes. The stronger electron receiving ability of heterocyclopentadiene can lead to the better performance of the porphyrin dye. The silicon-heterocyclopentadiene is of the strongest electron receiving ability, and the corresponding porphyrin dye has the widest absorption spectra and the strongest intramolecular charge transfer ability.
- porphyrin,
- dye,
- heterocyclopentadien,
- π-bridge,
- density functional theory
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