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Issue 10, 2007
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Photophysics, photochemistry, and reactivity: Molecular aspects of perylenequinone reactions

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Abstract

Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) were used to elucidate the photochemistry and photophysics of eight different perylenequinones (PQ). The objective of this work has been to quantitatively investigate the photodynamic therapeutic potential of this family of compounds and give an overview of their photoreactivity. The effects of solvation were evaluated through single-point calculations using the integral equation formalism of the polarised continuum model. It is concluded that the eight studied perylenequinones can generate singlet oxygen (in aqueous solution) and superoxide radical anions, and that the autoionisation of two nearby PQ molecules is possible.

Graphical abstract: Photophysics, photochemistry, and reactivity: Molecular aspects of perylenequinone reactions

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Article information


Submitted
02 Apr 2007
Accepted
20 Jul 2007
First published
06 Aug 2007

Photochem. Photobiol. Sci., 2007,6, 1089-1096
Article type
Paper

Photophysics, photochemistry, and reactivity: Molecular aspects of perylenequinone reactions

R. C. Guedes and L. A. Eriksson, Photochem. Photobiol. Sci., 2007, 6, 1089
DOI: 10.1039/B704869F

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