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Photophysics, photochemistry, and reactivity: Molecular aspects of perylenequinone reactions
Örebro University, Department of Natural Sciences. (Biophysical Chemistry)
2007 (English)In: Photochemical and Photobiological Sciences, ISSN 1474-905X, E-ISSN 1474-9092, Vol. 6, no 10, p. 1089-1096Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
Cambridge: Royal Society of Chemistry , 2007. Vol. 6, no 10, p. 1089-1096
Keywords [en]
Perylenequinone, Excited states, Redox chemistry, Computational chemistry, TD-DFT, Reactive oxygen species
National Category
Theoretical Chemistry Natural Sciences Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:oru:diva-4109DOI: 10.1039/b704869fPubMedID: 17914483OAI: oai:DiVA.org:oru-4109DiVA, id: diva2:138408
Available from: 2007-11-02 Created: 2007-11-02 Last updated: 2017-12-14Bibliographically approved

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Publisher's full textPubMedhttp://www.ncbi.nlm.nih.gov/entrez/query.fcgi?db=PubMed&cmd=Retrieve&list_uids=17914483&dopt=Citation

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Eriksson, Leif A.

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