Unraveling the photophysics of zinc porphyrin oligomers

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Unraveling the photophysics of zinc porphyrin oligomers	1 MB	Adobe Acrobat PDF	Read	Download
DOI Доступ к ресурсу на сайте издателя			10.1016/j.cplett.2025.142089

Title: Unraveling the photophysics of zinc porphyrin oligomers
Creator: Valiulina, Lenara I.
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Khoroshkin, K.
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Valiev, Rashid R.
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Cherepanov, Victor N.
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Stepanova, Elena V.
Date: 2025
DOI: 10.1016/j.cplett.2025.142089
Description: 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 (ΔE (S1-T2) ) is influenced by meso-substituents, which can cause the quantum yield to vary by orders of magnitude.