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

Molecules

Gloria Mazzone¹  Nino Russo¹  BrunaClara De Simone¹  MartaErminia Alberto¹  Marirosa Toscano¹ 

[1] Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, Cubo 14C, Via P. Bucci, 87036 Arcavacata di Rende, CS, Italy;

关键词: phosphorus tritolylcorrole;    photodynamic therapy;    density functional theory;    spin-orbit coupling;    heavy atom effect;   

DOI  :  10.3390/molecules23112779

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown