Density functional theory and its time-dependentextension (DFT, TDDFT) has been herein employed toelucidate the structural and electronic properties for a series ofisoindole-boron dipyrromethene (isoindole-BODIPY) derivatives.The role played by both the nature and the positions ofthe substituents on intersystem spin-crossing has beeninvestigated computing the spin−orbit matrix elementsbetween singlet and triplet excited state wave functionsweighted by the TDDFT transition coefficients. Theirpotential therapeutic use as photosensitizers in photodynamictherapy (PDT) is proposed on the basis of their strong absorbance in the red part of the visible spectrum, vertical triplet energiesresulting higher than 0.98 eV, and the spin−orbit matrix elements that result to be comparable with different drugs already usedin PDT.
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|Titolo:||Theoretical Determination of Electronic Spectra and Intersystem Spin−Orbit Coupling: The Case of Isoindole-BODIPY Dyes|
|Data di pubblicazione:||2014|
|Appare nelle tipologie:||1.1 Articolo in rivista|