Electrospun ZnO was deposited on a glass substrate from zinc acetate dihydrate (Zn(CH 3 COO) 2 .2H 2 O) with polyvinyl acetate (PVAc) polymer dissolved in N, N, dimethyl formamide (DMF) and annealed in the presence of oxygen until organic molecules were decomposed. The resultant fibre was characterized using scanning electron microscope with energy dispersive spectrophotometry (SEMEDS), Fourier transform infrared (FTIR), and Rutherford backscattering spectroscopy (RBS). SEMEDS and FTIR exhibited a total decomposition of the organic precursor. The mean fibre width was found to be 260 nm, and fibre thickness was measured at 460 nm. XRD patterns indicate that ZnO was corundum with the hexagonal wurtzite structure. The crystallite size was determined by the Debye formula to be 54 nm. The optical analysis indicated that the percentage transmittance increased after calcination. The material band gap for this electrospun ZnO fibre was found to be 3.28 eV. The material optical parameters such as dispersion energy, average oscillator strength, and single oscillator strength were also calculated. The optical conductivity and dielectric plot demonstrated that the material conductivity and dielectric properties increase with increasing photon energy and increase sharply around the material energy bandgap. The Urbach tail analysis of the materials shows that they obey the Urbach rule. Therefore, the n-type electrospun ZnO fibre high refractive index is attributable to the presence of excess oxygen.
The results of the present study indicated that S. bicolor polyphenolic extract possessed in vitro antioxidant activity and protected microsomes from DEN-mediated oxidative stress by scavenging free radicals and ROS scavenger and inducer of ROS detoxifying enzymes.
Series of anti- Staphylococcus aureus were studied via quantum chemical method and several molecular descriptors were obtained which were further used to develop QSAR model using back propagation neural network method using MATLAB. More so, the molecular interaction observed between 3,4-dihydropyrimidin-2(1H)-one Urea Derivatives and
Staphylococcus aureus
Sortase (PDB ID Code:
2kid
) via docking was used as a screening tool for the studied compounds. The observed molecular compounds used in this work was also correlated to Lipinski rule of five and the developed QSAR model using selected descriptors from the optimized compounds was also examined for its predictability. Also, the observed molecular docking revealed the interaction between the studied complex.
The structural effects and electronic contributions of four anthocyanidins, cyanidin (Cy), delphinidin (Dp), malvidin (Mv) and pelargonidin (Pg), have been investigated to improve the efficiency of dye-sensitized solar cells (DSSCs), using density functional theory (DFT) calculate parameters such as frontier molecular orbitals (MOs), band gap energies, reactivity descriptors. MOs surfaces showed that titanium dioxide (TiO2) orbital was susceptible to nucleophilic attack. The highest occupied molecular orbital (HOMO) of terminal hydroxyl groups in dye was susceptible to nucleophilic attacks at different degrees. MOs of dye-semiconductor showed intramolecular charge transfer from dye to TiO2 upon photoexcitation of dye. Electronic properties of dyes showed maximum absorption transitions in this order Mv < Dp < Pg < Cy. Reactivity descriptors revealed relationship between light-harvesting-efficiency (LHE) and chemical hardness (η) for dye molecules in the order Cy < Pg < Dp < Mv. Cy-sensitized solar cell has the highest efficiency among anthocyanidins and this is in agreement with reported empirical report. Thorough understanding of the electronic factors that contribute to light absorption is necessary to select chromophores whose structural characteristics maximize the overall performance of the DSSCs.
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