Designing Excited States: Theory‐Guided Access to Efficient Photosensitizers for Photodynamic Action

The in silico design of tetraradical S1 states was validated experimentally through synthesis, followed by characterization including phosphorescence measurements, use of trap molecules, and cell culture studies, leading to a series of orthogonal dimers of Bodipy chromophores with remarkable singlet oxygen efficiencies (see picture). A new path for the rational development of efficient photosensitizers is thus revealed.