Unraveling the Photophysics of zinc porphyrin oligomers; Chemical Physics Letters; Vol. 870
| Parent link: | Chemical Physics Letters.— .— Amsterdam: Elsevier Science Publishing Company Inc. Vol. 870.— 2025.— Article number 142089, 9 p. |
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| Otros Autores: | , , , , |
| Sumario: | 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 |
| Lenguaje: | inglés |
| Publicado: |
2025
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| Materias: | |
| Acceso en línea: | https://doi.org/10.1016/j.cplett.2025.142089 |
| Formato: | Electrónico Capítulo de libro |
| KOHA link: | https://koha.lib.tpu.ru/cgi-bin/koha/opac-detail.pl?biblionumber=685156 |
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| 200 | 1 | |a Unraveling the Photophysics of zinc porphyrin oligomers |f L. I. Valiulina, K. Khoroshkin, R. Valiyev [et al.] | |
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| 330 | |a 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 | ||
| 336 | |a Текстовый файл | ||
| 371 | 0 | |a AM_Agreement | |
| 461 | 1 | |t Chemical Physics Letters |c Amsterdam |n Elsevier Science Publishing Company Inc. | |
| 463 | 1 | |t Vol. 870 |v Article number 142089, 9 p. |d 2025 | |
| 610 | 1 | |a электронный ресурс | |
| 610 | 1 | |a труды учёных ТПУ | |
| 610 | 1 | |a Zn-porphyrin | |
| 610 | 1 | |a Fluorescence quantum yield | |
| 610 | 1 | |a Photophysics | |
| 610 | 1 | |a Excitation energy | |
| 610 | 1 | |a Spin–orbit coupling | |
| 701 | 1 | |a Valiulina |b L. |g Lenara | |
| 701 | 1 | |a Khoroshkin |b K. |g Kirill | |
| 701 | 1 | |a Valiev |b R. R. |c chemist |c Assistant of Tomsk Polytechnic University |f 1983- |g Rashid Rinatovich |9 17654 | |
| 701 | 1 | |a Cherepanov |b V. N. |g Viktor Nikolaevich | |
| 701 | 1 | |a Stepanova |b E. V. |c chemist |c Associate Professor of Tomsk Polytechnic University, Candidate of Chemical Sciences |f 1988- |g Elena Vladimirovna |9 17776 | |
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