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).

Rational design of modified oxobacteriochlorins as potential photodynamic therapy photosensitizers

Alberto M. E.;De Simone B. C.
;
Sicilia E.;Toscano M.;Russo N.
2019

Abstract

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).
Heavy atom effect; Oxobacteriochlorins; PDT; Spin-orbit coupling; TDDFT; Drug Design; Iodine; Models, Molecular; Photochemotherapy; Photosensitizing Agents; Porphyrins; Quantum Theory; Selenium; Sulfur
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/20.500.11770/299654
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