The research aims to investigate how chalcogen substitution and ionization affect fluorescence in 8-chalcogen-quinoline-BODIPY derivatives using computational methods.
Conducted DFT and TD-DFT calculations
Analyzed the impact of chalcogen substitution
Explored ionization effects on fluorescence trends
Examined ESIPT (Excited State Intramolecular Proton Transfer) energetics
Systematic changes in ESIPT energetics were observed in derivatives
Abstract
DFT and TD-DFT calculations indicate that chalcogen substitution and ionization systematically modulate ESIPT energetics and fluorescence trends in 8-chalcogen-quinoline-BODIPY derivatives.