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Issue 31, 2017
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Photosensitization mechanism of Cu(II) porphyrins

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This work presents the mechanism of the photoinduced generation of reactive oxygen species (ROS) by paramagnetic copper porphyrins in aqueous solution. Electronic structure calculations within the framework of the (time-dependent) density functional theory, (TD)DFT, reveal the details regarding the development of the atomistic and electronic structures of the copper porphyrin in solution along the set of chemical reactions accessible upon photoactivation. This study identifies the key parameters controlling the feasibility of the various reaction pathways that drive the formation of specific reactive oxygen species, ROS, i.e. superoxide, peroxyl and hydroxyl radicals. An important outcome of our results is the rationalization of how the water solvent molecules play a crucial role in most steps of the overall reaction. The present study is illustrated by focusing on one specific copper porphyrin for which precise experimental data have recently been measured, and can readily be generalized to the whole family of paramagnetic porphyrins. The conclusions of this work shed light on the rational design of metalloporphyrins as photosensitizers for photodynamic therapy.

Graphical abstract: Photosensitization mechanism of Cu(ii) porphyrins

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The article was received on 18 May 2017, accepted on 29 Jun 2017 and first published on 29 Jun 2017

Article type: Paper
DOI: 10.1039/C7CP03319B
Citation: Phys. Chem. Chem. Phys., 2017,19, 20533-20540
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    Photosensitization mechanism of Cu(II) porphyrins

    J. Uranga, J. M. Matxain, X. Lopez, J. M. Ugalde and D. Casanova, Phys. Chem. Chem. Phys., 2017, 19, 20533
    DOI: 10.1039/C7CP03319B

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