Toward Circularly Polarized Luminescence from Inherently Chiral Inverted Singlet-Triplet Chromophores.

ABSTRACT: Recent years have seen rising interest in molecules that violate Hund's rule, where the first excited singlet state lies below the triplet (ΔE _ST < 0), accelerating reverse intersystem crossing, a key process in thermally activated delayed fluorescence. We present a computational study on such inverted singlet-triplet (IST) molecules modified for chirality to enable Circularly Polarized Luminescence (CPL), an unexplored direction for IST emitters. Two main chromophores, triangulene and pentalene, were functionalized with minimal chiral groups, preserving negative ΔE _ST , as demonstrated via multiconfigurational calculations. We also explored inherently chiral, nonplanar chromophores, focusing on extended triangulenes resembling helicenes. S

SUBMITTER: Veglianti S 

PROVIDER: S-EPMC12506339 | biostudies-literature | 2025 Oct

REPOSITORIES: biostudies-literature