New complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligands and it’s metal complexes were calculated by using PM3 method .PM3 was used to evaluate the vibration spectra of ligand and compare the theoretically calculated wave numbers with experimental values ,the theoretically obtained frequencies agreed calculation helped to assign unambiguously the most diagnostic bands.
Complexes of Lanthanide ione Ln(III) =La(III) , Ce(III),Pr(III) and Nd(III) withligands of nicotinamide (na) and Benzimidazole (BIMD) have been prepared withgeneral formula [M(na)3(BIMD)3](NO3) where :M = Ln(III) = La(III) , Ce(III) , Gd(III) , Nd(III) .Na = nicotinamide = C7H6N2OBIMD = Benzimidazole = C7H6N2All compounds have been characterized by spectroscopic methods [FT-IR , UV-VIS ,AAS] , microanalysis (C.H.N) Along with conductivity measurements , solubility ,melting point , theroitical measurment by using chem office 3D prog .Model (2000) .Frome the above data the proposed moleculer structure for all complexes with its ionsis octahydral geometries
Five membered heterocyclics derivatives were synthesized in this work by three routes. The first route includes the synthesis of N-benzoic acid 1,2,3,-triazole derivatives (3),(4) by diazotation of methyl-2-amino benzoate and treating the resulted salt (1) with sodium azide and ethyl acetoacetate or acetyl acetone, respectively. In the second route, derivatives of pyrazole (8) pyrazolin-5-one (9), (10) were prepared by the reaction of the salt (1) with some active methylene compounds to give the corresponding hydrazones derivatives (5-7) which then they were treated with hydrazine hydrate. The third route afforded the synthesis of three derivatives (12), (15a), (15b) of thiazolidinone by two different methods. AII compounds were confirmed b
... Show MoreNew 2-amino thiazole ,oxodiazole, sulphonilamide and diazin derivatives of N-(α-chloro aceto)-3-(tolyl imino)-5-bromo-2-oxo-indole(2) have been synthesized .The preparation process started by the reaction of 5-bromo isatin with P-toluidine in the presence of glacial acetic acid and dimethylformamide(DMF) as a solvent to give 3-(tolyl imino)5-bromo-1H-indole-2-one.(1), Compound (1) with sodium hydride in dimethylformamide(DMF) at 0C0 gave a suspension of the sodium salt of Schiff base derivative and subsequent reaction with monochloroacetylchloride obtained the intermediate compound(2).Compound(2) was reacted with different reagents in four routes.The first route involved direct reaction with substituted 2-aminobenzothiazole u
... Show MoreIn this study, a theoretical scenario has been used to calculate the electronic current in sensitizer N3 molecule contact to TiO2 semiconductor for electrons in functional solar cells. It is known to play an important role on the compute the eficiency of solar cell. Some parameters of electronic current such as the transition energy, driving force energy, barrier height coupling overlapping values are determined. Transition energy is a necessary parameter to calculate the electronic current in solar cell with using wide polarity solvents Acetic acid, 2-Methoxyethanol, 1-Butanol, Methyl alcohol, chloroform, N,N-Dimethylacetamide and Ethyl alcohol via the quantum donor-acceptor system. Here, we show the results of transition energy can be var
... Show More(3) (PDF) Theoretical calculation of the electronic current at N3 contact with TiO2 solar cell devices. Available from: https://www.researchgate.net/publication/362780274_Theoretical_calculation_of_the_electronic_current_at_N3_contact_with_TiO2_solar_cell_devices [accessed May 01 2023].
Glass Fiber Reinforced Polymer (GFRP) beams have gained attention due to their promising mechanical properties and potential for structural applications. Combining GFRP core and encasing materials creates a composite beam with superior mechanical properties. This paper describes the testing encased GFRP beams as composite Reinforced Concrete (RC) beams under low-velocity impact load. Theoretical analysis was used with practical results to simulate the tested beams' behavior and predict the generated energies during the impact loading. The impact response was investigated using repeated drops of 42.5 kg falling mass from various heights. An analysis was performed using accelerometer readings to calculate the generalized inertial load. The in
... Show MoreGlass Fiber Reinforced Polymer (GFRP) beams have gained attention due to their promising mechanical properties and potential for structural applications. Combining GFRP core and encasing materials creates a composite beam with superior mechanical properties. This paper describes the testing encased GFRP beams as composite Reinforced Concrete (RC) beams under low-velocity impact load. Theoretical analysis was used with practical results to simulate the tested beams' behavior and predict the generated energies during the impact loading. The impact response was investigated using repeated drops of 42.5 kg falling mass from various heights. An analysis was performed using accelerometer readings to calculate the generalized inertial load
... Show MoreThe permeable reactive barrier (PRB) is one of the promising innovative in situ groundwater remediation technologies, in removing of copper from a contaminated shallow aquifer. The 1:1- mixture of waste foundry sand (WFS) and Kerbala’s sand (KS) was used for PRB. The WFS was represented the reactivity material while KS used to increase the permeability of PRB only. However, Fourier-transform infrared (FTIR) analysis proved that the carboxylic and alkyl halides groups are responsible for the sorption of copper onto WFS. Batch tests have been performed to characterize the equilibrium sorption properties of the (WFS+KS) mix in copper- containing aqueous
solutions. The sorption data for Cu+2 ions, obtained by batch experiments, have be
BCl3 is toxic gas and its detection is of great importance. Thus, here, B3LYP, M06-2X, and B97D density functionals are utilized for probing the effect of decorating Zn, Cd, and Au on the sensing performance of an AlP nano-sheet (AlPNS) in detecting the BCl3. We predict that the interaction of pure AlPNS with BCl3 is physisorption, and the sensing response (SR) of AlPNS is approximately 9.2. The adsorption energy of BCl3 changes from −4.1 to −18.8, −19.1, and −19.5 kcal/mol by decorating the Zn, Cd, and Au metals into the AlPNS surface, respectively. Also, the corresponding SR meaningfully rises to 40.4, 59.0, and 80.9, indicating that by increasing the atomic number of metals, the sensitivity of metal decorated AlPNS (metal@AlPNS)
... Show MoreUnstable angina pectoris often leads to acute myocardial infarction. Since uric acid is thought to be risk factor for cardiovascular disease and considered a major antioxidant in human blood .The level of uric acid and lipid peroxidation in the sera of patients with unstable angina and myocardial infarction were measured and compared to the healthy individuals. Twenty-nine patients with unstable angina and twenty-nine patients with myocardial infarction were studied and compared to twenty-five healthy individuals. Uric acid was measured by using Human Kit. Malondialdelyde (MDA) a lipid peroxidation marker, was measured by thiobarbituric acid method .Significant elevation of uric acid and MDA were observed in the sera of pati
... Show More