Density Functional Theory (DFT) with B3LYP hybrid exchange-correlation functional and 3-21G basis set and semi-empirical methods (PM3) were used to calculate the energies (total energy, binding energy (Eb), molecular orbital energy (EHOMO-ELUMO), heat of formation (?Hf)) and vibrational spectra for some Tellurium (IV) compounds containing cycloctadienyl group which can use as ligands with some transition metals or essential metals of periodic table at optimized geometrical structures.
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... Show MoreLet be any group with identity element (e) . A subgroup intersection graph of a subset is the Graph with V ( ) = - e and two separate peaks c and d contiguous for c and d if and only if , Where is a Periodic subset of resulting from . We find some topological indicators in this paper and Multi-border (Hosoya and Schultz) of , where , is aprime number.
This work investigates the effect of earthquakes on the stability of a collective pile subjected to seismic loads in the soil layer. Plaxis 3D 2020 finite element software modeled pile behavior in dry soils with sloping layers. The results showed a remarkable fluctuation between the earthquakes, where the three earthquakes (Halabja, El Centro, and Kobe) and the acceleration peak in the Kobe earthquake had a time of about 11 seconds. Different settlement results were shown, as different values were recorded for the three types of earthquakes. Settlement ratios were increased by increasing the seismic intensity; hence the maximum settlement was observed with the model under the effect of the Kobe earthquake (0.58 g), where
... Show MoreThe root-mean square-radius of proton, neutron, matter and charge radii, energy level, inelastic longitudinal form factors, reduced transition probability from the ground state to first-excited 2+ state of even-even isotopes, quadrupole moments, quadrupole deformation parameter, and the occupation numbers for some calcium isotopes for A=42,44,46,48,50 are computed using fp-model space and FPBM interaction. 40Ca nucleus is regarded as the inert core for all isotopes under this model space with valence nucleons are moving throughout the fp-shell model space involving 1f7/2, 2p3/2, 1f5/2, and 2p1/2 orbits. Model space is used to present calculations using FPBM intera
... Show More4-amino-3-(4-(((4-hydroxy-3,5dimethoxybenzyl)oxy)methyl)phenyl)-1,2,4-triazole-5-thione was synthesized by to method the first one from melt reaction of 4-(((4-hydroxy-3,5-dimethoxybenzyl)oxy)methyl)benzoic acid with Thiocarbonyldihydrazide, the second method from convert the corresponded acid hydrazide to potassium 2-(4-(((4-hydroxy-3,5-dimethoxybenzyl)oxy)methyl)benzoyl)hydrazinecarbodithioate salt then react with hydrazine hydrate. Newly Schiff base (7a-7f) were synthesized from reaction the 4-amino-1,2,4-triazol with substituted hydroxybenzaldehyde. The resulting compounds were characterized by IR, 1H-NMR, 13C-NMR, and HRMS data. 2,2-Diphenyl-1-picrylhydrazide (DPPH) and ferric reducing antioxidant power (FRAP) assays were used to scree
... Show MoreBackground: Isoxazoles are an important class of five-membered unsaturated heterocyclic compounds. They show several applications in diverse areas such as pharmaceuticals, agrochemistry and industry. Isoxazoles are also found in natural sources showing insecticidal, plant growth regulation and pigment functions. Current study was conducted for synthesis of twenty five new Isoxazole derivatives and to evaluate the in vitro antibacterial activities of these derivatives. Methods: Benzaldoxime and their substituted [I] ae were prepared via addition-elimination reactions between aromatic aldehyde and hydroxylamine hydrochloride. In a second step, para-or meta-substituted benzaldoximes [I] ae were reacted with N-chlorosucceinimide in DMF to yield
... Show MoreBackground: Simvastatin (SIM) is a lipid-lowering agent to prevent disorders caused by clogged blood vessels. Because of its low solubility, it has low bioavailability. The adsorption technique is effective in improving drug solubility and dissolution rate. Objective: To use magnesium aluminum silicate (MAS) as an adsorbent in combination with Soluplus® as a hydrophilic polymer to formulate SIM as immediate-release tablets (IRTs). Methods: We used the solvent evaporation method to make MAS-loaded SIM in the presence of Soluplus®, making sure that the ratio of SIM to MAS to SOLU was 1:6:3. We then used this mixture to make IRTs. Using the direct compression method, we made all of the SIM-IRT formulas. We used diluents like Avicel
... Show MoreNewly series of 6,6’-((2-(Aryl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(2-methoxy phenol) (3a-i) were synthesized from cyclization of 6,6’-((propane-1,3-diylbis (azanediyl)) bis(methylene)) bis(2-methoxyphenol) with several aryl aldehyde in the presence of acetic acid. The newly compounds characterized from their IR, NMR and EIMs spectra. The antioxidant capacity of these compounds screened by utilizing DPPH and FRAP assays. Compounds 3g and 3i exhibited significant antioxidant capability in both assays. Docking study for these compounds as a potential inhibitors of gyrase enzyme were carried out. Compound 3g exhibited significant inhibition with binding free energies (DG) higher than novobiocin. compounds 2, 3a, 3b, 3
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