Synthesis and characterization of triphenylamine–benzothiazole-based donor and acceptor materials

A series of π-conjugated compounds were successfully synthesized by varying ratios of triphenylamine as donor (D) and benzothiazole as acceptor (A). The structure–property relationship about photoluminescence based on these synthesized compounds was systematically discussed in detail. Quantum chemical calculations were used to obtain optimized ground-state geometry by hybrid density functional theory (B3LYP) with 6-31G* basis set, spatial distributions of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) levels of the compounds. As expected, these compounds exhibit high extinction coefficients, high quantum yields, and excellent thermal stability properties. The optical properties clearly indicate that the fluorescent emission properties of these compounds rely largely on the molecular structure.