Rational Design of Modified Oxobacteriochlorins as Potential Photodynamic Therapy Photosensitizers

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).

Keywords

• oxobacteriochlorins
• PDT
• TDDFT
• spin-orbit coupling
• heavy atom effect