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Open AccessArticle

Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory

Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Cubo 14C, Via P. Bucci, 87036 Arcavacata di Rende, CS, Italy
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Academic Editors: M. Graça P. M. S. Neves, M. Amparo F. Faustino and Nuno M. M. Moura
Molecules 2018, 23(11), 2779; https://doi.org/10.3390/molecules23112779
Received: 28 September 2018 / Revised: 18 October 2018 / Accepted: 25 October 2018 / Published: 26 October 2018
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. View Full-Text
Keywords: phosphorus tritolylcorrole; photodynamic therapy; density functional theory; spin-orbit coupling; heavy atom effect phosphorus tritolylcorrole; photodynamic therapy; density functional theory; spin-orbit coupling; heavy atom effect
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Alberto, M.E.; De Simone, B.C.; Mazzone, G.; Russo, N.; Toscano, M. Photophysical Properties of Nitrated and Halogenated Phosphorus Tritolylcorrole Complexes: Insights from Theory. Molecules 2018, 23, 2779.

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