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Iodine substituted phosphorus corrole complexes as possible photosensitizers in photodynamic therapy: Insights from theory
Author(s) -
Alberto Marta Erminia,
De Simone Bruna Clara,
Liuzzi Simona,
Marino Tiziana,
Russo Nino,
Toscano Marirosa
Publication year - 2020
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.26183
Subject(s) - corrole , photodynamic therapy , chemistry , singlet oxygen , photochemistry , density functional theory , iodine , singlet state , computational chemistry , light energy , organic chemistry , atomic physics , physics , excited state , oxygen , optics
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.