Spectroscopic characterization (FT-IR, RAMAN and UV–VIS), thermogravimetric analysis, XPD and DFT calculations of highly stable hydroxy-functionalized chalcone: (2E)-1-(4-hidroxyphenyl)-3-(4-methoxyphenil)-prop-2-en-1-one

Abstract

(2E)-1-(4-hydroxyphenyl)-3-(4-methoxyphenyl)‑prop-2-en-1-one, a hydroxy‑functionalized chalcone has been characterized by FT-IR, RAMAN and UV–VIS spectroscopy, thermogravimetric analysis, X-ray powder diffraction, and DFT calculations. The detailed assignments of vibrational modes are compared with the literature and supported by theoretical calculations. The calculated energy gap at B3LYP/6–311++G(2d,2p) level shown values of 2.97 eV and 2.8 eV for experimental data. The intermolecular interaction in the solid state is responsible for the small differences between theoretical optimized geometry and experimental parameters. Thermogravimetric analysis shows very high thermal stability, and the spectroscopic UV–VIS shows that the compound under analysis has the potential for possible applications in organic LEDs.