Integrated structural insight into chalcone adsorption and polymorph design on perovskite surface

Abstract

Chalcones are important species because they are part of the keto-ethylenic, CO-CH=CH-moiety. 3,3 '-(1,4-phenylene) bis(1-(4-hydroxyphenyl) prop-2-en-1-one) (Chalcone, B1), containing substituted benzene moieties, which have been extensively studied owing to their biological properties. A combination of substituted benzene rings has been achieved through the synthesis of chalcone in the presence of sodium hydroxide. The structure of the entire synthesized compound was confirmed by NMR, HRMS, and FT-IR spectral techniques. Adsorption of B1 on lead-iodide perovskite surface was studied; the electronic properties were evaluated for significant stability toward structural behavior and reaction conditions. Electronic sustainable behavior on the material surface was associated with the adsorption of the B1 compound. The perovskite crystal exhibited modified characteristics related to electronic conduction and some dynamic modification around the surface of the lead iodide unit. Computational perturbations considered the modification behavior based on FMOs and quantum chemical calculations. Polymorph analysis evaluated the specific space group of the designed system based on several parameters. The dynamic simulation was performed at a temperature over 500 K. The presence of the studied heterocyclic ligands on the surface and prediction of its CH3:NH3 inclusion led to access adsorption behavior, besides generating predictive designed models describing the adsorption affinity on the solid-state surface.

KEY WORDS: Chalcones, Terephthalaldehyde, Perovskite, Dynamic study, Molecular docking

Bull. Chem. Soc. Ethiop. 2026, 40(1), 35-49             

DOI: https://dx.doi.org/10.4314/bcse.v40i1.4