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The study is focused on examining 2,5‐Substituted 4‐Pyrone based compounds through quantum chemical and topological analysis techniques, evaluating the properties of these compounds, including their geometrical structure, intermolecular interactions and assess their possible applications. Additionally, the molecular stability, charge delocalization and UV‐Visible data was investigated and compared with the calculated energy and oscillator strength using the TD‐DFT approach. The researchers observed that charge transfer occurred within the molecule, indicated by the HOMO and LUMO energies. It was also found that the compound exhibited planarity and higher chemical reactivity. The calculated Mulliken charges and molecular electrostatic potential were used to interpret the Fukui index data that help predict reactive sites and understand the reactivity patterns of specific atoms in a compound. The study is aimed to understand the role of NCI in the molecule under investigation using electron localization functions and localized orbit locator methods. Molecular docking and ADMET studies were conducting involving a detailed MD simulation of a protein‐ligand complex using the OPLS3e force field and the SPC water model. These findings could prove to be beneficial in developing new therapeutic agents with various pharmacological effects and potential toxicities. [ABSTRACT FROM AUTHOR]

Highly efficient yttrium oxide doped with trivalent europium (Y2O3:Eu) phosphor was prepared through precursors synthesized by hydrothermal method. Crystalline precursors, namely europium-doped yttrium carbonate (Y2(CO3)3 · 2H2O:Eu) and europium-doped yttrium hydroxy carbonate (Y(OH)CO3:Eu), were prepared by varying the concentration of yttrium to europium ions and urea in the reaction mixture. The precursor materials on annealing at 700°C gave nanocrystalline Y2O3:Eu, which was further processed at high temperatures in the absence and presence of sintering aid to yield phosphor materials with varying crystallite size and morphology. The precursors and phosphor material were characterized using FTIR, TGA, powder XRD, SEM, TEM, and photoluminescence (PL) spectral studies. The emission efficiency was found to depend on the crystallite size, morphology, and particle size of the phosphor materials. It was observed that phosphor material with spherical morphology and particle size of 0.5-1.0 μm with crystallite size of 100 nm has the highest PL efficiency. [ABSTRACT FROM AUTHOR]

The article offers the authors' insights on the comments made by O. A. Graeve and colleagues on the authors' article "Photoluminescence Efficiencies of Nanocrystalline Versus Bulk Y2O3:Eu Phosphor-Revisited." The authors argue that the indication made by Graeve and colleagues on the calculation of particle size distribution is not correct. They comment on the suggestion regarding the use of dynamic light scattering technique, wherein they believe that it can be used in the future.