title: A Local CC2 and TDA-DFT Double Hybrid Study on BODIPY/aza-BODIPY Dimers as Heavy Atom Free Triplet Photosensitizers for Photodynamic Therapy Applications.
abstract: 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.
authors.affiliation: Department of Chemistry, University of Alberta , Edmonton, Alberta T6G 2G2, Canada.
authors.forename: Mohammad R
authors.initials: MR
authors.lastname: Momeni
authors.affiliation: Department of Chemistry, University of Alberta , Edmonton, Alberta T6G 2G2, Canada.
authors.forename: Alex
authors.initials: A
authors.lastname: Brown
mesh_terms: D001372:Aza Compounds / Q000737:chemistry*; D001896:Boron Compounds / Q000737:chemistry*; D019281:Dimerization; D015394:Molecular Structure; D010778:Photochemotherapy / Q000379:methods*; D017319:Photosensitizing Agents / Q000737:chemistry*; D011789:Quantum Theory
chemical_list: C095489:4,4-difluoro-4-bora-3a,4a-diaza-s-indacene; D001372:Aza Compounds; D001896:Boron Compounds; D017319:Photosensitizing Agents