Molecular Descriptors of Excited-State Property for High-Throughput Screening of Organic Photofunctional Materials

The excited-state property determines the occurrence of photofunctions in organic materials. We have developed a fragment frontier molecular orbital model for the donor-acceptor-type (<b>D</b>-<b>A</b>-type) systems and constructed molecular descriptors of the excited-state property with charge transfer (CT) or local excitation (LE) based on the orbital information on constituent <b>D</b> and <b>A</b> fragments. Applying these descriptors, we rapidly screened ¹CT or ¹LE and ³CT or ³LE molecules from 2500 molecules generated by the binding of 50 donors and 50 acceptors, and the results of 26 molecules were confirmed by available experiments and first-principles calculations. Moreover, the modulation of these descriptors by chemical groups allows the rational design of target excited states. This work is significant for high-throughput screening of excellent organic photofunctional materials from a giant chemical database.