Singlet Fission Driven by Excited‐State Intramolecular Proton Transfer (ESIPT+SF): A (TD)DFT Study

Abstract

AbstractSinglet fission is a photophysical process able to generate two triplet excitons after the absorption of one high‐energy photon. Although this process is expected to boost the efficiency of photovoltaic cells, the instability of all known singlet fission materials hindered its implementation in any practical device. In order to overcome this limitation, we present a novel photophysical process that combines excited‐state intramolecular proton transfer and singlet fission (ESIPT+SF). Together with the suggested mechanism, this study provides a computational analysis identifying possible ESIPT+SF materials.