Unraveling the mechanisms of triplet state formation in a heavy-atom free photosensitizer.

ABSTRACT: Triplet excited state generation plays a pivotal role in photosensitizers, however the reliance on transition metals and heavy atoms can limit the utility of these systems. In this study, we demonstrate that an interplay of competing quantum effects controls the high triplet quantum yield in a prototypical boron dipyrromethene-anthracene (BD-An) donor-acceptor dyad photosensitizer, which is only captured by an accurate treatment of both inner and outer sphere reorganization energies. Our ab initio-derived model provides excellent agreement with experimentally measured spectra, triplet yields and excited state kinetic data, including the triplet lifetime. We find that rapid triplet state formation occurs primarily via high-energy triplet states through both spin-orbit coupled

SUBMITTER: Fay TP 

PROVIDER: S-EPMC11077524 | biostudies-literature | 2024 May

REPOSITORIES: biostudies-literature