Title : Synthesis of copper oxide nanoparticles using curcumin and investigation of molecular interactions through DFT analysis
Abstract:
Copper oxide (CuO) nanoparticles have garnered considerable attention due to their unique properties and diverse range of applications. Researchers have developed various methods for synthesizing CuO nanoparticles, spanning physical, chemical, and biological approaches. These nanoparticles play a crucial role in fields such as electronics, energy storage, photocatalysis, medicine, and materials science. The synthesis of copper oxide nanoparticles using curcumin has been successfully conducted in an environmentally friendly solvent. We explored the molecular interactions between curcumin, a naturally occurring polyphenolic compound known for its numerous health benefits, and copper oxide nanoclusters using Density Functional Theory (DFT). Understanding the molecular-level interaction between curcumin and these nanoclusters is vital for advancing applications in drug delivery, bioimaging, and therapeutics. The DFT calculations align well with experimental results, including UV-visible and IR spectra. A comprehensive analysis of the density of states indicates that curcumin functions not only as a reducing and stabilizing agent for copper nanoclusters but also plays a role in activating the nanoparticles by lowering the band gap in CuO nanoparticles.[1-3] The research also delves into the photocatalytic degradation of the organic pollutant 4-nitrophenol under different conditions, such as acidic and basic environments, with and without visible light irradiation. The findings reveal that in a basic environment, the degradation of 4-nitrophenol remains minimal regardless of the presence of light. On the other hand, in an acidic environment, the degradation process occurs slowly in the absence of light, but significantly accelerates when exposed to light, as shown in Figure 1. DFT calculations explain the charge distribution and interaction between curcumin and CuO nanoclusters.
Keywords: Copper oxide nanoparticles, curcumin, molecular interaction, DFT calculation
