The modulation of the photophysical properties of a series of recently synthetized oxobacteriochlorins with the introduction of heavy atoms in the macrocycles, was investigated at density functional level of theory and by means of the time-dependent TDDFT formulation. Absorption frequencies, singlet-triplet energy gaps and spin-orbit coupling (SOC) constants values were computed for all the investigated compounds. Results show how the sulfur- selenium- and iodine-substituted compounds possess improved properties that make them suitable for application in photodynamic therapy (PDT).
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|Titolo:||Rational design of modified oxobacteriochlorins as potential photodynamic therapy photosensitizers|
DE SIMONE, Bruna Clara (Corresponding)
|Data di pubblicazione:||2019|
|Appare nelle tipologie:||1.1 Articolo in rivista|