Molecular Descriptors\nof Excited-State Property for\nHigh-Throughput Screening of Organic Photofunctional Materials

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