Revised Supplementary Material

Revised Supplementary Material

The schematic molecule structures (Fig. S1), ground- and excited-state relaxation parameters (Table S1), detailed absorption spectra and analysis (Fig. S2), energy level scheme and deactivation paths (Fig. S3), the optimized structure (Fig. S4-6), DOS graphs (Fig. S7-12), molecular orbital diagrams...

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Bibliographic Details
Main Author: Yubiao Yang (14786206) (author)
Other Authors: Huahua Huang (783277) (author), Xiaolan Huo (21870851) (author), Yi Tang (55726) (author), Wen Han (8799014) (author), Jinchang Yin (7535702) (author)
Published: 2025
Subjects:
Chemical sciences
Corrole complex
photosensitizers
Structure-property relationship
Ultrafast dynamics
Time-dependent density functional theory (TD-DFT)
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Summary:The schematic molecule structures (Fig. S1), ground- and excited-state relaxation parameters (Table S1), detailed absorption spectra and analysis (Fig. S2), energy level scheme and deactivation paths (Fig. S3), the optimized structure (Fig. S4-6), DOS graphs (Fig. S7-12), molecular orbital diagrams (Fig. S13), energy level scheme (Fig. S14), the calculated structural and electronic parameters as well as excitation characteristics (Table S2-7), hole-electron distribution calculated at PBE0/SDD/def2-tzvp level (Fig. S15), introduction and comparison of the hole-electron analysis and the natural transition orbital (NTO) analysis (Fig. S16-27) and transition density matrix map (Fig. S28-32) of six corroles.

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