Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory |
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Authors: | Marta Erminia Alberto Bruna Clara De Simone Simona Liuzzi Tiziana Marino Nino Russo Marirosa Toscano |
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Institution: | Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Rende, Italy |
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Abstract: | The search for new dyes to be used as photosensitizers in photodynamic therapy (PDT) is a field of great interest from both experimental and theoretical viewpoints. In this study, the main photophysical properties (excitation energies, singlet-triplet energy gap, and spin orbit coupling matrix elements) of some unsubstituted and iodine substituted phosphorus corrole complexes have been determined by using density functional theory and its time-dependent formulation. Results show that these compounds can be proposed as photosensitizers in PDT. The heavy atom effects have been rationalized on the basis of El-Sayed rules. |
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Keywords: | DFT heavy atom effect PDT phosphorus corrole complexes TDDFT |
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