Chalcogen substitution and ionization effects on the fluorescence behavior of 8-chalcogen-quinoline-BODIPY: a DFT and TD-DFT investigation.

ABSTRACT: Chalcogen substitution and ionization provide effective routes for tuning the photophysical properties of BODIPY-based fluorophores, yet their combined impact on excited-state proton and charge transfer remains insufficiently understood. Herein, density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations are employed to systematically investigate the effects of chalcogen replacement (O, S, Se) and protonation/deprotonation on the electronic structure and fluorescence behavior of 8-chalcogen-quinoline-BODIPY (8QBDY-X, X = O, S, Se) derivatives. The results reveal that heavier chalcogens enhance π-delocalization and excited-state polarizability while weakening the ground-state intramolecular hydrogen bond and facilitating excited-state intramolecular proton transfer. Frontie

SUBMITTER: Bay MV 

PROVIDER: S-EPMC12817818 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature