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

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 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) was obtained by XRD. FT-IR was also used to confirm the different functional groups. Fourier Power Spectrum was also employed to examine the synthesized nanomaterials spectrum data to emphasize the peak of the prominent frequencies. Density functional theory (DFT) was also utilized to assess the energy of the substance over time, which appears to indicate a stable molecule. Furthermore, calculated energies, thermodynamic properties (such as enthalpies, entropies, and Gibbs-free energies), modeled structures of complexes, crystals, and clusters, and predicted yields, rates, and regio- and stereospecificity of reactions were all in good agreement with experimental results. Overall, the results show that the successful production of Cu₂O nanoparticles with Datura metel L. corresponds to theoretical research.