The effects of Mg, Zn, Cd, and Pd dications on the photophysical properties of thetetraphenylporphyrin ligand have been explored, considering the corresponding complexes and byusing the density functional theory and its time-dependent extension. Results show that absorptionwavelengths do not change significantly when the metal ion changes contrary to what happens tothe singlet–triplet energy gaps (DEST) and the spin-orbit matrix elements hYSn jˆHsojYTmi. The mostprobable intersystem spin crossing (ISC) pathways for the population of the lowest triplet stateshave been explored. Our findings can contribute to rationalize the available experimental data andpromote the potential therapeutic use of these compounds as photosensitizers in photodynamictherapy (PDT).
Metal Atom Effect on the Photophysical Properties of Mg(II), Zn(II), Cd(II), and Pd(II) Tetraphenylporphyrin Complexes Proposed as Possible Drugs in Photodynamic Therapy
De Simone B C;Mazzone G;Russo Nino;Sicilia E;Toscano M
2017-01-01
Abstract
The effects of Mg, Zn, Cd, and Pd dications on the photophysical properties of thetetraphenylporphyrin ligand have been explored, considering the corresponding complexes and byusing the density functional theory and its time-dependent extension. Results show that absorptionwavelengths do not change significantly when the metal ion changes contrary to what happens tothe singlet–triplet energy gaps (DEST) and the spin-orbit matrix elements hYSn jˆHsojYTmi. The mostprobable intersystem spin crossing (ISC) pathways for the population of the lowest triplet stateshave been explored. Our findings can contribute to rationalize the available experimental data andpromote the potential therapeutic use of these compounds as photosensitizers in photodynamictherapy (PDT).I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
