Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 27th March 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.


Issue 3, 2009
Previous Article Next Article

Can subpyriporphyrin and its boron complex be proposed as photosensitizers in photodynamic therapy ? A first principle time dependent study

Author affiliations

Abstract

Density functional theory (DFT) and its time-dependent approach (TDDFT) in conjunction with the PBE0 exchange–correlation functional have been employed to characterize the structural and electronic properties of a new synthesized homologue of a triphyrin, in which a pyrrole ring has been substituted with a pyridine moiety, and its boron complex. Absorption spectra have been computed for different isomers of the free compound as well as for the corresponding boron containing system. The solvent effects have been evaluated through the polarizable continuum model (PCM). Triplet energies have been computed in order to verify whether these systems should be proposed as photosensitizers in photodynamic therapy. Results show that the employed tool is able to correctly reproduce the absorption spectra and to contribute to better assign the electronic transitions explaining their origin and that the examined boron complex has a triplet energy that, in principle, can activate the singlet O2 reactive species.

Graphical abstract: Can subpyriporphyrin and its boron complex be proposed as photosensitizers in photodynamic therapy ? A first principle time dependent study

Back to tab navigation

Publication details

The article was received on 08 Oct 2008, accepted on 05 Jan 2009 and first published on 16 Jan 2009


Article type: Paper
DOI: 10.1039/B817718J
Citation: Photochem. Photobiol. Sci., 2009,8, 386-390

  •   Request permissions

    Can subpyriporphyrin and its boron complex be proposed as photosensitizers in photodynamic therapy ? A first principle time dependent study

    I. Lanzo, A. D. Quartarolo, N. Russo and E. Sicilia, Photochem. Photobiol. Sci., 2009, 8, 386
    DOI: 10.1039/B817718J

Search articles by author

Spotlight

Advertisements