On the origin of photodynamic activity of hypericin and its iodine-containing derivatives
© 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC.
| Veröffentlicht in: | Journal of computational chemistry. - 1984. - 43(2022), 30 vom: 15. Nov., Seite 2037-2042 |
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| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2022
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| Zugriff auf das übergeordnete Werk: | Journal of computational chemistry |
| Schlagworte: | Journal Article Research Support, Non-U.S. Gov't DFT PDT hypericin photophysical properties spin-orbit coupling constants Anthracenes Iodides Perylene mehr... |
| Zusammenfassung: | © 2022 The Authors. Journal of Computational Chemistry published by Wiley Periodicals LLC. The main photophysical properties, useful for establishing whether hypericin in anionic form and some of its derivatives containing heavy atoms such as iodine, can be proposed for their use in photodynamic therapy, were determined using density functional based computations. The results showed that in the anionic form and in the iodinated derivatives, the absorption wavelength undergoes a bathochromic shift, the singlet-triplet energy gap assumes values that allow to excite the oxygen molecule from its ground to the excited singlet state, and that the spin-orbit couplings between singlet and triplet states significantly increase |
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| Beschreibung: | Date Completed 11.10.2022 Date Revised 10.09.2024 published: Print-Electronic Citation Status MEDLINE |
| ISSN: | 1096-987X |
| DOI: | 10.1002/jcc.27002 |