Search

• The nanostructure thin films [Az]TF and [Az/Pd]MNC were fabricated using the spin coating technique. • Characterization and optical properties of the fabricated [Az]TF and [Az/Pd]MNC nanostructured thin film. • Average crystallite sizes are 64.30 nm and 97.65 nm for [Az]TF and [Az/Pd]MNC respectively. • The average crystallite size (D a v), and energy gaps (E I n d i r O p t. and E D i r O p t. ) determined of [Az]TF and [Az/Pd]MNC. • Geometry study of [Az] and [Az/Pd]MNC as an isolated molecule using TD-DFT/DMOl3 and TD-DFT/CASTEP methods. • the optical conductivity ration σ 2 (h ν) / σ 1 (h ν) is 3.03 × 107 at a photon energy of 2.98 eV. Azithromycin (Az) is a novel macrolide antibiotic with better activity against intracellular gramme negative bacteria and has been routinely prescribed for the treatment of respiratory tract infections in addition to its efficacy and safety. Azithromycin behaves as a bidentate ligand for complexation reactions that have an (O, N) atom donor. The goal of this research was to develop an azithromycin-palladium mono nanocomposite [Az/Pd]MNC with suitable physicochemical properties. [Az] loaded Pd (II) nanoparticles (NPs) were produced using a nano-precipitation process in three different drug-to-Pd (II) ratios. The drug to metal ratio affects physicochemical parameters, according to the findings. Nanoscale size particles ranging from 53.86, 94.09 to 76.09, 106.38 nm were attained for [Az]TF and [Az/Pd]MNC respectively, according to the results of XRD examination. Physicochemical properties were affected by drug to metal ratio. At a molecular level, FT-IR spectroscopy revealed observable interactions between the medication and [Pd]NPs. The TEM electron microscopy morphology investigations showed that the formed [Az/Pd]MNC nanoparticles are of sphere shapes microporous as well as needle shapes with an average diameter of about 84.3 nm. For the crystal models and isolated molecules, the materials Studio 7.0 program on TDDFT/DMol3 was used to optimize the molecular structure and perform frequency calculations which, the potential of electrostatic molecular (MEP) in three dimensions for the [Az/Pd]MNC showed that the potential range of Az and the Az-Pd complex is -7.609 × 10−2 V ≥ potential ≥ 7.609 × 10−2 V and -8.201 × 10−2 V ≥ potential ≥ 8.201 × 10−2 V, respectively. The number and character of molecular orbitals can be determined using electron density (ED) as a function of energy. The DFT-Gaussian09W-vibration values are quite similar to the experimental data either in the structure or in the optical properties. In conclusion, the mono nanocomposite of azithromycin palladium preparations showed appropriate physicochemical and optical properties and their new results are subsequently discussed in detail, as well as it is promising for use in solar cell applications. [Display omitted] [ABSTRACT FROM AUTHOR]

The electronic structure of 6-phenyl-2-thioxo-1,2-dihydropyridine-3-carbonitrile (2-mercapto-6-phenylpyridine-3-carbonitrile) and its some derivatives have been studied both theoretically and experimentally. The choice of these compounds was motivated by their biological importance and relevance. The corresponding proposed structures of all studied derivatives in this work were confirmed by FT-IR spectrophotometer, 1HNMR spectra and XRD patterns. The Density Functional Theory (DFT) has been used to investigate the effect of substituents with different strengths of all studied compounds on the geometry structures, natural bond orbital (NBO) properties, electrostatic potential (ESP) and the global properties such as (the chemical hardness (η), global softness (S), and electronegativity (χ) by analysis of the charge distribution and extent of charge transfer in the molecule in the gas phase. Non-linear optical properties (NLO) such as (static dipole moment (μ), polarizability (α), anisotropy polarizability (Δα), first order hyperpolarizability (β) and mean second order hyperpolarizability (γ)) also, were computed by DFT in the gas and solvent (benzene and ethanol) phases. The effect of the different substitutions and solvent polarity on the NLO properties were also investigated to show their ability to be used as NLO compounds. We find that all studied compounds exhibited higher NLO properties compared to urea (reference materials) in the gas phase and showed higher NLO properties in ethanol than in the benzene phase. The effect of solvent polarity on the electronic absorption spectra of the studied molecules was measured experimentally and calculated theoretically at the Time-Dependent Density Functional Theory (TD-DFT) level of theory. The interactions of different solvents (ethanol and benzene) with studied compounds were also studied by molecular dynamics (MD) simulations. The radial distribution functions (RDFs) and coordination numbers (CNs) of all studied compounds in the different solvent are computed. The diffusion coefficient (D) also was calculated to investigate the influence of substitutions on the mobility of the studied compounds in the surrounding solvent. Image 1 • RDFs, CNs exhibits stronger interactions with ethanol and benzene especially, compounds 3b and 3c. • Lowest values of D of Methoxy compound indicated stronger interaction with solvent. • Methoxy compound has highest polarity and reactivity. • All studied compounds could be used as good candidates for non-linear optics applications. [ABSTRACT FROM AUTHOR]