Correlation between the particle size, structural and photoluminescence spectra of nano NiCr2O4 and La doped NiCr2O4 materials.

Nano NiCr2O4 undoped and La doped NiCr2O4 nanorods array were successfully prepared by solution based conventional method[sbcm]. The synthesized samples were characterized by the diffuse reflectance spectroscopy (DRS) and photoluminescence (PL) spectroscopy for finding optical properties. Further, the samples structure confirmed by Fourier transforms infrared (FTIR), and X-ray diffraction (XRD)techniques. High-resolution transmission electron microscopy (HRTEM) analysis revealed the attachment of NiCr2O4 nanorods on surface of nanoparticles. From the results, it was found that the reaction time, band gap energy, and particle size strongly influenced by changing the concentration of La in NiCr2O4. This work is notable for its examination of the impact of the precursor on the optical and structural characteristics of samples of La-doped and undoped NiCr2O4. This was the first time the investigation had been done. The average particle size of the La-doped and undoped NiCr2O4 samples is between 16 and 24 nm.

Synthesis, spectroscopic, DFT, and molecular docking studies on 1,4-dihydropyridine derivative compounds: a combined experimental and theoretical study.

Dihydropyridines are the most extensively used drugs in the treatment of hypertension. Nifedipine is the prototype of calcium channel blocker. The dihydropyridine derivative compounds of diethyl 4-(4-bromophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (DHPB), diethyl 4-(furan-2yl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (DHPF), and diethyl-4-phenyl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (DHPP) were synthesized using the Hantzsch reaction. The DFT/B3LYP exchange-correlation function was employed to perform quantum chemical calculations such as molecular geometry optimization, vibrational analysis, frontier molecular orbital (FMO), molecular electrostatic potential (MEP), natural bond order (NBO), global reactive descriptors, and Fukui functions to determine the structural characteristics related to biological activity of the compounds. The molecular docking and molecular dynamics were employed to study the binding interaction and stability of protein-ligand complex in the docked site.