Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers

Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers

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...

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Bibliographic Details
Main Authors: Marta Erminia Alberto, Bruna Clara De Simone, Emilia Sicilia, Marirosa Toscano, Nino Russo
Format: Article
Language:English
Published: MDPI AG 2019-04-01
Series:International Journal of Molecular Sciences
Subjects:
oxobacteriochlorins
PDT
TDDFT
spin-orbit coupling
heavy atom effect
Online Access:https://www.mdpi.com/1422-0067/20/8/2002
Description
Summary: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).
ISSN:1422-0067

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