A series of 11 different boron-dipyrromethene (BODIPY) dimers is carefully examined by means of ab initio and Tamm-Dancoff approximated density functional theory methods. Vertical and 0-0 excitation energies along with the tetraradical character of these dimers are determined. Possible application of a series of linked dimers for photodynamic therapy (PDT) was investigated through computing their excitation energies, spin-orbit coupling matrix elements, and singlet-triplet energy gaps. Finally through a systematic investigation of a series of 36 different BODIPY and aza-BODIPY dimers, a new class of near-IR heavy atom free photosensitizers for PDT action is introduced.
Bibliographical noteFunding Information:
We thank the Natural Sciences and Engineering Research Council of Canada for financial support and the Canadian Foundation for Innovation (New Opportunities Fund) for support for computational infrastructure. This research has been enabled by the use of computing resources provided by WestGrid and Compute/Calcul Canada. MRM thanks Dr. Farnaz A. Shakib for fruitful discussions.
© 2016 American Chemical Society.