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

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.

Automated summary

In this study, acetophenone and substituted aldehydes were condensed with a NaOH catalyst to produce chalcones. X-ray diffraction analysis was used to enhance the determination of the molecular structures. The Density Functional Theory (DFT) was employed to evaluate the optimized molecular structures. The energy band gaps of compounds (I) and (II) were determined using the Kubelka-Munk function and Tauc's plot. The thermal analysis confirmed the purity of compounds (I) and (II) without decomposition before the melting point. Two-dimensional fingerprint plots and Hirshfeld surface analysis were used to calculate the intermolecular contacts in the compounds.