Fe x Zn 0.95-x Cr 0.05 O nanoparticles have been obtained for the different concentrations of Fe ions by using the sol-gel method. The hexagonal wurtzite structure of all the samples was confirmed by Rietveld refined X-ray diffraction patterns. The addition of Fe ions decreased lattice constants a and c from 3.2487 to 3.2474 Å and 5.2043 to 5.2029 Å, respectively. Uniform deformation, uniform stress deformation, and uniform deformation energy density models were assumed to obtain the crystallite size and strain values from Williamson-Hall analysis. The average crystallite size obtained from all four methods showed increasing variation with the addition of Fe ions in Zn-Cr-O, which was found in good agreement with the Scherrer equation, scanning electron microscopy, and high-resolution transmission electron microscopy results. Energy-dispersive X-ray spectra of typical samples confirmed the stoichiometric proportion of constituent elements. Room temperature ferromagnetism was observed in all the Fe-free and Fe-doped samples. Optical studies were carried out by UV-visible spectrophotometry. The band gap values lay in the range of 3.275 to 3.215 eV.

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Herein, we report the density functional study of benzoyl thiourea derivatives linked to morpholine and piperidine to evaluate their antifungal activity. Overall six compounds BTP 1-3 and BTM 4-6 were optimized with DFT using the B3LYP method with 6-31G(d,p) basis set. The molecular geometry, bond lengths, bond angles, atomic charges and HOMO-LUMO energy gap have been investigated. The structural parameters have been compared with the reported experimental results and structure- antifungal activity relationship is explored in details. The calculated results from DFT were discussed using all Quantum chemical parameters of the compounds. Introduction: Benzoyl thiourea derivatives linked with morpholine and piperidine were reported to have good antifungal activity. Objective: To find the correlations between the quantum chemical calculations and the antifungal activity for the benzoyl thiourea derivatives linked with morpholine and piperidine. Method: Optimization was carried out with DFT using B3LYP method utilizing 6-31G(d,p) basis set. Results: A good correlation between the quantum chemical calculations and the antifungal activity for the benzoyl thiourea derivatives linked with morpholine and piperidine was found. Conclusion: The DFT study of benzoyl thiourea derivatives linked to morpholine and piperidine was evaluated for their antifungal activity and it showed good correlations of activity with the quantum chemical parameters.

AlX.YB2O3 [(6-X-Y)P2O5]. TeO3 (X = 3, 2, 1, and Y = 2.5, 1.5, and 0.5) were sintered for 2 hours at 800°C using the sol-gel method. The ultraviolet-visible study shows maximum absorbance at 264 nm with optical band gap energy range of 4.21 to 4.24 eV. The X-ray diffraction pattern confirmed the arrangement of the FCC structure with an average crystallite size of 21.63–25.77 nm. The morphological structure was investigated using field emission scanning electron microscopy (FE-SEM), and their size was confirmed by high resolution transmission electron microscopy (HR-TEM).The energy-dispersive X-ray spectroscopy (EDS), which validated the TeO3 composition. The highly magnetic character was estimated using the Vibrating Sample Magnetometer (VSM) technique. It is extensively used as a conducting material because of its low dielectric loss. The glass material shows the application towards the various antimicrobial activities.