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

Abstract

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 condensation. The theoretical calculations (DFT), chemical structure, photoluminescence, optical properties and electrochemical properties were identified by some technical methods. The band gaps and the quantum 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 (Egopt) defined from UV–Vis spectroscopy. The Photoluminescence study revealed that these compounds have blue light emission properties. The oxidation energy and energy of HOMO were calculated using cyclic voltammetry.