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Molecules 2016, 21(3), 288; doi:10.3390/molecules21030288

Can Expanded Bacteriochlorins Act as Photosensitizers in Photodynamic Therapy? Good News from Density Functional Theory Computations

1
Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, I-87036 Arcavacata di Rende, Italy
2
Chimie ParisTech, CNRS, Institut de Recherche de Chimie Paris (IRCP), PSL Research University, F-75005 Paris, France
*
Author to whom correspondence should be addressed.
Academic Editors: M. Graça P. M. S. Neves and Amparo F. Faustino
Received: 30 January 2016 / Revised: 19 February 2016 / Accepted: 24 February 2016 / Published: 29 February 2016
View Full-Text   |   Download PDF [1824 KB, uploaded 29 February 2016]   |  

Abstract

The main photophysical properties of a series of expanded bacteriochlorins, recently synthetized, have been investigated by means of DFT and TD-DFT methods. Absorption spectra computed with different exchange-correlation functionals, B3LYP, M06 and ωB97XD, have been compared with the experimental ones. In good agreement, all the considered systems show a maximum absorption wavelength that falls in the therapeutic window (600–800 nm). The obtained singlet-triplet energy gaps are large enough to ensure the production of cytotoxic singlet molecular oxygen. The computed spin-orbit matrix elements suggest a good probability of intersystem spin-crossing between singlet and triplet excited states, since they result to be higher than those computed for 5,10,15,20-tetrakis-(m-hydroxyphenyl)chlorin (Foscan©) already used in the photodynamic therapy (PDT) protocol. Because of the investigated properties, these expanded bacteriochlorins can be proposed as PDT agents. View Full-Text
Keywords: DFT; TD-DFT; electronic spectra; spin-orbit coupling constants; bacteriochlorins DFT; TD-DFT; electronic spectra; spin-orbit coupling constants; bacteriochlorins
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Mazzone, G.; Alberto, M.E.; De Simone, B.C.; Marino, T.; Russo, N. Can Expanded Bacteriochlorins Act as Photosensitizers in Photodynamic Therapy? Good News from Density Functional Theory Computations. Molecules 2016, 21, 288.

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