Synthesis and characterization of new chalcone compounds, and investigation of their DFT, optical and electrochemical properties

This paper considers chalcone compounds photochemical behavior for their potential as dye-sensitized solar cell compounds. 21 chalcone compounds have been synthesized using Claisen-Schmidt condensa-tion. The theoretical calculations (DFT), chemical structure, photoluminescence, optical properties and electrochemical properties were identified by some technical methods. The band gaps and the quan-tum chemical parameters of compounds have been investgated through density functional theory. The result theoretical calculations showed band gaps for this compounds range between at (4.04-4.07 eV) and compared with the optical energy gaps (Eopt g ) defined from UV-Vis spectroscopy. The Photolumines-cence study revealed that these compounds have blue light emission properties. The oxidation energy and energy of HOMO were calculated using cyclic voltammetry. (c) 2023 Elsevier B.V. All rights reserved.