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To explore the regulation of photoelectric properties of zinc porphyrin dyes with heterocyclopentadiene as pi-bridge, six new zinc porphyrin dyes were designed by introducing heterocyclopentadiene with different heteroatoms as the pi-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 pi-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.
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CHINESE JOURNAL OF INORGANIC CHEMISTRY
ISSN: 1001-4861
Year: 2022
Issue: 2
Volume: 38
Page: 295-303
0 . 7
JCR@2022
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JCR@2022
ESI Discipline: CHEMISTRY;
ESI HC Threshold:53
JCR Journal Grade:4
CAS Journal Grade:4
Cited Count:
WoS CC Cited Count: 2
SCOPUS Cited Count: 1
ESI Highly Cited Papers on the List: 0 Unfold All
WanFang Cited Count:
Chinese Cited Count:
30 Days PV: 0
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