title: Photophysics, photochemistry, and reactivity: molecular aspects of perylenequinone reactions.
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.
authors.affiliation: iMED.UL/CECF, Faculty of Pharmacy of the University of Lisbon, Av., Prof. Gama Pinto 2, 1649-016, Lisbon, Portugal. rguedes@ff.ul.pt
authors.forename: Rita Cardoso
authors.initials: RC
authors.lastname: Guedes
authors.forename: Leif Axel
authors.initials: LA
authors.lastname: Eriksson
mesh_terms: D055598:Chemical Phenomena; D002627:Chemistry, Physical; D004579:Electron Transport; D008958:Models, Molecular; D010100:Oxygen / Q000737:chemistry; D010569:Perylene / Q000031:analogs & derivatives*; D010777:Photochemistry; D010778:Photochemotherapy; D017319:Photosensitizing Agents / Q000737:chemistry*; D011809:Quinones / Q000737:chemistry*; D026082:Singlet Oxygen / Q000737:chemistry; D012996:Solutions; D014867:Water / Q000737:chemistry
chemical_list: D017319:Photosensitizing Agents; D011809:Quinones; D012996:Solutions; D014867:Water; D026082:Singlet Oxygen; D010569:Perylene; D010100:Oxygen