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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

Dipartimento di Chimica e Tecnologie Chimiche, Università della Calabria, I-87036 Arcavacata di Rende, Italy
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
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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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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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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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