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.
In this work involved prepared of several new 1-cyclopentene-1,2-dicarboxylimide linked to oxadiazole and benzothiazole moiety were synthesized by two steps: The first step 2-amino-substituted-1,3,4-oxadiazoles and substituted-2-aminobenzothiazole were reaction with 1-cyclopentene-1,2-dicarboxyl anhydride producing N-( 5- substituted-1,3,4-oxadiazole-2-yl)-1-cyclopentene-1,2-dicarboxyl amic acids and N-(Substitutedbenzothiazole-2-yl)-1-cyclopentene-1,2-dicarboxyl amic acids which in turn were dehydrated in the second step via fusion method to afford he desirable N-(5-substituted-1,3,4-oxadiazole-2-yl)-1-cyclopentene-1,2-dicarboxylimides and N-(Substituted benzothiazole-2-yl)1-cyclopentene-1,2-dicarboxylimides respectively. Struct
... Show MoreGypsum Plaster is an important building materials, and because of the availabilty of its raw materials. In this research the effect of various additives on the properties of plaster was studied , like Polyvinyl Acetate, Furfural, Fumed Silica at different rate of addition and two types of fibers, Carbon Fiber and Polypropylene Fiber to the plaster at a different volumetric rate. It was found that after analysis of the results the use of Furfural as an additive to plaster by 2.5% is the optimum ratio of addition to that it improved the flexural Strength by 3.18%.
When using Polyvinyl Acetate it was found that the ratio of the additive 2% is the optimum ratio of addition to the plaster, because it improved the value of the flexural stre
Plasma electrolytic oxidation and dip chemical coating as fabrication techniques are performed in ambient temperature and pressure, giving a competitive-edge in the commercial applicability. Thus, we proposed new compositions of flower-like hybrid materials, MgO-TiO2-HQ(8-hydroxyquinoline), MgOTiO2-HQ-APY(2-aminopyridine) and MgO-TiO2-HQ-APH(2-aminophenol), as photocatalysis with high corrosion resistance via a combination of plasma electrolytic oxidation and dip chemical coating in which 8-HQ, 2-APY, and 2-APH were used as the organic components. TiO2-HQ-APY and MgO-TiO2-HQ-APH exhibited improved simultaneous electrochemical and photocatalytic performance on photodecomposition of methylene blue (MB) in an aqueous solution in the presence o
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Abstract:
The models of time series often suffer from the problem of the existence of outliers that accompany the data collection process for many reasons, their existence may have a significant impact on the estimation of the parameters of the studied model. Access to highly efficient estimators is one of the most important stages of statistical analysis, And it is therefore important to choose the appropriate methods to obtain good estimators. The aim of this research is to compare the ordinary estimators and the robust estimators of the estimation of the parameters of
... Show MoreThe aim of this article is to solve the Volterra-Fredholm integro-differential equations of fractional order numerically by using the shifted Jacobi polynomial collocation method. The Jacobi polynomial and collocation method properties are presented. This technique is used to convert the problem into the solution of linear algebraic equations. The fractional derivatives are considered in the Caputo sense. Numerical examples are given to show the accuracy and reliability of the proposed technique.
The work includes synthesis and characterization of some new heterocyclic compounds, as flow: The compound (3) (5-(4-chlorophenyl) -2-hydrazinyl-1,3,4-oxadiazole was synthesized by using two methods; the first method includes the direct reaction between hydrazine hydrate 80% and 5-(4-chlorophenyl)-2- (ethylthio) 1,3,4-oxadiazole (1), the second method involves converting 5-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine (2) to diazonium salt then reducing this salt to compound (3) by stannous chloride. Compound (3) was used as starting material for synthesizing several fused heterocyclic compounds. The compound 6-(4-chlorophenyl)[1,2.4] triazolo [3,4,b][1,3,4] oxadiazole-3-(2H) thione (compound 4) was synthesized from the reaction of compound (3)
... Show MoreThe work includes synthesis and characterization of some new heterocyclic compounds, as flow: The compound (3) (5-(4-chlorophenyl) -2-hydrazinyl-1,3,4-oxadiazole was synthesized by using two methods; the first method includes the direct reaction between hydrazine hydrate 80% and 5-(4-chlorophenyl)-2- (ethylthio) 1,3,4-oxadiazole (1), the second method involves converting 5-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine (2) to diazonium salt then reducing this salt to compound (3) by stannous chloride. Compound (3) was used as starting material for synthesizing several fused heterocyclic compounds. The compound 6-(4- chlorophenyl)[1,2.4] triazolo [3,4,b][1,3,4] oxadiazole-3-(2H) thione (compound 4) was synthesized from the reaction of compo
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