Unraveling the Photophysics of zinc porphyrin oligomers
| Parent link: | Chemical Physics Letters.— .— Amsterdam: Elsevier Science Publishing Company Inc. Vol. 870.— 2025.— Article number 142089, 9 p. |
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| Other Authors: | , , , , |
| Summary: | Title screen Photophysics of zinc (II)-porphyrin oligomers PZn(ethyne) (n = 2–5) was investigated computationally using TDDFT and CC2 methods. The excitation energies of the S1 state of porphyrin oligomers decrease from 16,400 cm−1 (n = 2) to 12,500 cm−1 (n = 5), while oscillator strength (S0 → S1) and radiative rate constant increase with n. The low fluorescence quantum yield for PZ2(ethyne) (1 %) is attributed to fast intersystem crossing (S1 → T2), driven by small energy gap (ΔE≈0.02 eV) and large spin-orbit coupling matrix element (5.4 cm−1). The energy gap () is influenced by meso-substituents, which can cause the quantum yield to vary by orders of magnitude Текстовый файл AM_Agreement |
| Language: | English |
| Published: |
2025
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| Subjects: | |
| Online Access: | https://doi.org/10.1016/j.cplett.2025.142089 |
| Format: | Electronic Book Chapter |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=685156 |
| Summary: | Title screen Photophysics of zinc (II)-porphyrin oligomers PZn(ethyne) (n = 2–5) was investigated computationally using TDDFT and CC2 methods. The excitation energies of the S1 state of porphyrin oligomers decrease from 16,400 cm−1 (n = 2) to 12,500 cm−1 (n = 5), while oscillator strength (S0 → S1) and radiative rate constant increase with n. The low fluorescence quantum yield for PZ2(ethyne) (1 %) is attributed to fast intersystem crossing (S1 → T2), driven by small energy gap (ΔE≈0.02 eV) and large spin-orbit coupling matrix element (5.4 cm−1). The energy gap () is influenced by meso-substituents, which can cause the quantum yield to vary by orders of magnitude Текстовый файл AM_Agreement |
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| DOI: | 10.1016/j.cplett.2025.142089 |