A Theoretical Study of Brominated Porphycenes: Electronic Spectra and Intersystem Spin-Orbit Coupling.

@article{Quartarolo2010ATS,
  title={A Theoretical Study of Brominated Porphycenes: Electronic Spectra and Intersystem Spin-Orbit Coupling.},
  author={Angelo Domenico Quartarolo and Sandro Chiodo and Nino Russo},
  journal={Journal of chemical theory and computation},
  year={2010},
  volume={6 10},
  pages={3176-89}
}
In this paper, a time-dependent density functional theoretical study (TDDFT) has been carried out for brominated 2,7,12,17-tetra-n-propylporphycenes. Their potential therapeutic use in photodynamic therapy (PDT), a noninvasive medical treatment of cancer diseases, is due to the strong absorbance in the red part of the visible spectrum and the presence of heavy atoms (bromine). The prediction of electronic spectra for photosensitizer molecules can be a valuable tool in the design of drugs for… CONTINUE READING