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In the present work, we report the experimental and computational investigations of 3-Hydroxy-4-nitrobenzaldehyde (3H4NB) were examined. Comparing observed and simulated vibrational spectra allowed for the identification of characteristic frequencies and the attribution of band names. For the density functional theory (DFT) calculations, the LSDA functional with 6-311 + G(d,p) degree of approximation was used. Furthermore, the same level of theory was used to calculate molecular orbitals such as natural bond orbitals (NBOs) and the HOMO-LUMO energy gap. The condensed Fukui function and the molecular electrostatic potential (MEP) surface were used to determine the relative electrophilicity and nucleophilicity of the current molecule. Intermolecular hydrogen bonding interactions are studied using Hirshfeld surface analysis and fingerprint plots. Molecular docking analysis was used to investigate the compound's biological activities. The hydrogen bond active binding residues and binding energy of a chosen chemical with carcinogenic activity targets were examined. [ABSTRACT FROM AUTHOR]

In this study, pure and Ce-doped Fe2O3 nanoparticles were prepared using the sol-gel technique, and the microstructural, morphological, electrical, and photocatalytic activities were studied. Here, these prepared samples were characterized by XRD, FTIR, HR-TEM, and SEM) with EDAX. The XRD pattern demonstrates that the Fe2O3 nanorods are highly crystalline, and Ce ions were properly incorporated into the Fe2O3 lattice. SEM images are to facilitate increasing Ce doping, nanorods, and nanosphere-like structures smooth Fe2O3 nanorods have appeared. The lattice spacing growth with SAED pattern along the direction plane [018] was measured to be roughly 0.21 nm, and element mapping using EDX analysis is observed to the distribution of Fe, Ce & O elements. The functional groups and chemical interactions of Ce-substituted Fe2O3 samples were measured using FTIR spectroscopy. In particular, a novel photocatalytic activity of the products was considered using methylene blue. The findings suggest that Ce-doped Fe2O3 products have greater MB reduction efficiency than undoped Fe2O3. [ABSTRACT FROM AUTHOR]