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

@article{Asturiol2013ElectronicSO,
  title={Electronic states of porphycene-O2 complex and photoinduced singlet O2 production.},
  author={David Asturiol and Mario Barbatti},
  journal={The Journal of chemical physics},
  year={2013},
  volume={139 7},
  pages={074307}
}
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… CONTINUE READING
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