Synthesis, optical and thermal analysis of p-Bromo chalcone derivatives: A theoretical and experimental studies

Abstract

Acetophenone and substituted aldehydes were simply condensed in the presence of a NaOH catalyst to produce chalcones. X-ray diffraction analysis on a single crystal was used to solve and enhance the structures. The Density Functional Theroy (DFT) was used to evaluate the optimised molecular structures at the B3LYP/6–311G++ (d, p) basis set level. The Kubelka-Munk function and Tauc's plot are used to determine the energy band gap of compounds (I) and (II). The surface morphology of compounds shows a cuboid structure with identical particles. Compounds (I) and (II) are pure, according to thermal analysis, and no decomposition takes place before the melting point. In addition, two-dimensional fingerprint plots and Hirshfeld surface analysis were employed to calculate the intermolecular contacts in the compounds.