Experimental And Theoretical Studies of Green Synthesized Cu2O Nanoparticles Using Datura Metel L

Abstract In biomedical applications, Cu2O nanoparticles are of great interest. The bioengineered route is eco-friendly for the synthesis of nanoparticles. Therefore, in the present study, there is an attempt to synthesis of Cu2O nanoparticles using Datura metel L. The synthesized nanoparticles were characterized by UV-Vis, XRD, and FT-IR. UV-Vis results suggest the presence of hyoscyamine, atropine in Datura metel L, and also, nanoparticles formation has been confirmed by the presence of absorption peak at 790 nm. The average crystallite size (19.56 nm) obtained by XRD. Further, the various functional groups have been confirmed through FT-IR. To highlight the peak of the dominant frequencies, Fourier Power Spectrum was also used to analyze the synthesized nanomaterials spectrum results. Density functional theory (DFT) further also used over a period of time to measure the energy of the substance, which seems to suggest a stable compound. Furthermore, the calculated energies, thermodynamic characteristics (such as enthalpies, entropies, Gibbs-free energies), modeled structures of complexes, crystals, and clusters, and predicted yields, rates, and regio- and stereospecificity of reactions were in good agreement with the experimental ones. Overall, the findings indicate the successful synthesis of Cu2O nanoparticles using Datura metel L. correlates with theoretical study.