de.mpg.escidoc.pubman.appbase.FacesBean
English
 
Help Guide Disclaimer Contact us Login
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Journal Article

Electronic states of porphycene-O2 complex and photoinduced singlet O2 production

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons132934

Asturiol,  David
Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons58410

Barbatti,  M.
Research Group Barbatti, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

Locator
There are no locators available
Fulltext (public)
There are no public fulltexts available
Supplementary Material (public)
There is no public supplementary material available
Citation

Asturiol, D., & Barbatti, M. (2013). Electronic states of porphycene-O2 complex and photoinduced singlet O2 production. The Journal of Chemical Physics, 139, 074307-1-074307-7. doi:10.1063/1.4818490.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0014-A31A-8
Abstract
Porphycene (PC), a structural isomer of porphine, is a promising photosensitizer for photodynamic therapy. Its excited states can be quenched by molecular oxygen, generating singlet O2. The electronic structures of PC and of the PC· · ·O2 complex were investigated using complete active space perturbation theory. It is shown that singlet oxygen generation involves 12 electronic states of the complex, with singlet, triplet, and quintet multiplicities. Two scenarios for singlet-O2 yield are analyzed: (I) quenching of triplet states of PC and (II) quenching of singlet states of PC. In the first scenario, which is favored under low O2 concentration, singlet-O2 yield is limited by the relatively low triplet quantum yield of PC. We discuss how the singlet-O2 yield would be busted if conditions for occurrence of the second scenario could be achieved.