The photophysical properties of a series of nitrated and halogenated phosphorus tritolylcorrole complexes were studied in dichloromethane solvent by using the density functional theory. Particular emphasis was given to the absorption spectra, the energy gap between the excited singlet and triplet states, and the magnitude of the spin-orbit couplings for a series of possible intersystem crossing channels between those excited states. The proposed study provides a better description of the photophysical properties of these systems while giving insights into their possible use as photosensitizers in photodynamic therapy.

Photophysical properties of nitrated and halogenated phosphorus tritolylcorrole complexes: Insights from theory

Alberto, Marta Erminia;De Simone, Bruna Clara
;
Mazzone, Gloria;Russo, Nino;Toscano, Marirosa
2018

Abstract

The photophysical properties of a series of nitrated and halogenated phosphorus tritolylcorrole complexes were studied in dichloromethane solvent by using the density functional theory. Particular emphasis was given to the absorption spectra, the energy gap between the excited singlet and triplet states, and the magnitude of the spin-orbit couplings for a series of possible intersystem crossing channels between those excited states. The proposed study provides a better description of the photophysical properties of these systems while giving insights into their possible use as photosensitizers in photodynamic therapy.
Density functional theory; Heavy atom effect; Phosphorus tritolylcorrole; Photodynamic therapy; Spin-orbit coupling; Analytical Chemistry; Chemistry (miscellaneous); Molecular Medicine; 3003; Drug Discovery3003 Pharmaceutical Science; Physical and Theoretical Chemistry; Organic Chemistry
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11770/288008
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