The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.
Cadmium sulfide (CdS) nanocrystalline thin films have been prepared by chemical bath deposition (CBD) technique on commercial glass substrates at 70ºC temperature. Cadmium chloride (CdCl2) as a source of cadmium (Cd), thiourea (CS(NH2)2) as a source of sulfur and ammonia solution (NH4OH) were added to maintain the pH value of the solution at 10. The characterization of thin films was carried out through the structural and optical properties by X-ray diffraction (XRD) and UV-VIS spectroscopy. A UV-VIS optical spectroscopy study was carried out to determine the band gap of the nanocrystalline CdS thin film and it showed a blue shift with respect to the bulk value (from 3.9 - 2.4eV). In present w
... Show MoreThe acrylic polymer composites in this study are made up of various weight ratios of cement or silica nanoparticles (1, 3, 5, and 10 wt%) using the casting method. The effects of doping ratio/type on mechanical, dielectric, thermal, and hydrophobic properties were investigated. Acrylic polymer composites containing 5 wt% cement or silica nanoparticles had the lowest abrasion wear rates and the highest shore-D hardness and impact strength. The increase in the inclusion of cement or silica nanoparticles enhanced surface roughness, water contact angle (WCA), and thermal insulation. Acrylic/cement composites demonstrated higher mechanical, electrical, and thermal insulation properties than acrylic/silica composites because of their lowe
... Show MoreOne of the main criteria taken by the reader in the correct reading of a statement is the standard morphological, Vabv Eetmisah from the rest of science that examines the word andchanges therein lead to new meanings, which is the rule months in Morphology, every increase in construction lead to an increase in meaning.
Who took behind with the likes of ten readers Morphology a way to show the most rightly reading, to perform the desired effect, it has committed as committed behind bin Hisham statement argument morphological under which the clear sense of the formula of distinguished from Matheladtha of formulas feature to perform their intended meaning. And here that God Almighty was meant to each formula is contained in verse without
The aim of this paper is to study the effects of magnetohydrodynamic (MHD) on
flow of field of Oldroyd-B fluid between two side walls parallel to the plate .
The continuity and motion equations, for the problem under consideration are
obtained. It is found that the motion equation contains fraction derivative of
different order and the magnetohydrodynamic (MHD) parameter M .The effect of M
upon the velocity field is analyzed ,many types of fractional models are also
considered through taken different values of the fraction derivative order . This has
been done through plotting the velocity field by using Mathemitca package .
Close form for the stress tensor was obtained in many cases, which have been
studied be
New Fourteen compounds were synthesized in four steps. The first step included synthesis of 2-biphenyl fused ring of imidazo(1,2- a)pyrimidine from the reaction of 2-aminopyrimidine and biphenyl phenacyl bromide . The second step was introduced aldehyde group from the reaction of 2-biphenyl fused rings of imidazo(1,2-a)pyrimidine with POCl3 in presence of DMF and CHCl3. 3-Carbaladehyde derivatives of fused imidazo/pyrimidine was reacted with different aromatic amines to afford new Schiff bases. These new 3- imines derivatives was reduced by using sodiumborohydride to yield another new 3-aminomethyl-2-biphenyl imidazo (1,2-a)pyrimidine derivatives in moderate yield .Some new prepared compounds were identified by melting point, FT- IR , 13C-
... Show MoreA new series of Schiff bases compounds , containing an azomethine linkage was synthesized and expected to be biologically active .The structures of these compounds were identified by IR , Uv/vis spectra , melting points and followed by T.L.C.The biological activity of these compounds was studied
A new series of transition metal complexes of Cu(II), Ni(II), Co(II) and Fe(III) have been synthesized from the Schiff base (L1) and (L2) derived from Semicarbazide hydro chloride and 4-chlorobenzaldehyde or 4-bromobenzaldehyde. The structural features have been arrived from their elemental analyses, magnetic susceptibility, molar conductivity, IR, UV-Vis. and 1H NMR spectral studies. The data show that the complexes have composition of [M(L)2](NO3)2 and [Fe(L)2 (NO3)2](NO3) where the M=Co(II),Ni(II) and Cu(II) ;L=L1and L2 type. The magnetic susceptibility and UV-Vis spectral data of the complexes suggest a square planer geometry for Co(II) and Cu(II) but Fe(III) octahedral geometry and Ni(II) tetrahedral geometry around the central metal i
... Show MorePM3 and DFT (B3LYP) with a 6-311++G (2d, 2p) level of theoretical quantum mechanical calculations were employed to give investigation into the inhibition efficiency of the two new N-phenyl-ethylidene-5-bromo isatin derivatives which are N-phenyl-ethylidene-5-bromo-3[(imine aceto) urea]-2-oxo indole (NPEO) and N-phenyl-ethyeidine-5-bromo-3[(imine aceto) thiourea]-2-oxo indole (NPES). The calculated physical properties and quantum chemical parameters correlated to the inhibition efficiency all are studied and discussed at the equilibrium geometry in a vacuum, dimethyl sulfoxide and aqueous at their correct symmetry.
Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of study. Write a brief abstract about your paper’s subject of
... Show More