Photophysics, photochemistry, and reactivity: molecular aspects of perylenequinone reactions.
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.
Guedes
Rita Cardoso
RC
iMED.UL/CECF, Faculty of Pharmacy of the University of Lisbon, Av., Prof. Gama Pinto 2, 1649-016, Lisbon, Portugal. rguedes@ff.ul.pt
Eriksson
Leif Axel
LA
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
D017319:Photosensitizing Agents; D011809:Quinones; D012996:Solutions; D014867:Water; D026082:Singlet Oxygen; D010569:Perylene; D010100:Oxygen