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 |
Autori: | RUSSO, Nino (Corresponding) |
Data di pubblicazione: | 2019 |
Rivista: | |
Handle: | http://hdl.handle.net/20.500.11770/299654 |
Appare nelle tipologie: | 1.1 Articolo in rivista |