Photophysical and thermal properties of novel solid state fluorescent benzoxazole based styryl dyes from a DFT study

Abstract

Novel benzoxazole styryl dyes 6a–6e with donor(D)–π(pi)–acceptor(A) were synthesized and characterized. The spectral (absorption and emission) and thermogravimetric properties of the dyes were investigated. They were found to possess red-shifted absorption with a high molar extinction coefficient when compared to their reported analogues. The compounds exhibited enhanced fluorescence emission in the solid state (540–603 nm). They showed excellent thermal and photochemical stability. The effect of the benzoxazole moiety on the photophysical properties is explained by comparing with reported analogues and density functional theory (DFT) calculations. Thus investigations of photophysical properties provide an important foundation for the molecular design and development of novel optoelectronic materials for OLED and NLO applications.