A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy

The topological parameters of the metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp*Co) (CpRu)2 (μ3-H) (μ-H)3]1 (Cp* = η5 -C5Me4Et), (Cp = η5 -C5Me5), was explored by using the Quantum Theory of Atoms-in-Molecules (QTAIM). The properties of bond critical points such as the bond delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density H(r), the local potential energy density V(r) and ellipticity ε(r) are compared with data from earlier organometallic system studies. A comparison of the topological processes of different atom-atom interactions has become possible than

This work represents the preparation of the starting material, 3-chloro-2-oxo-1,4-dithiacyclohexane (S) using a new method. This material was reacted with, 4-phenylthiosemicarbazide to give (H3NS3) as a tetradentate ligand H3L. New complex of rhenium (V) with this ligand of the formula [ReO(L)] was prepared. New complexes of the general formula [M(HL)] of this ligand when reacted with some metal ions where: M = Ni(II), Cu(II), Cd(II), Zn(II), Hg(II) have been reported. The ligand and the complexes were characterized by infrared, ultraviolet–visible, mass, 1H nuclear magnetic resonance and atomic absorption spectroscopic techniques and by (HPLC), elemental analysis, and electrical conductivity. The proposed structure for H3L with Re (V) i

The reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H4L]. The precursor under reflux and drops of CH3COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N2O4 ligand [H2L], this ligand was reacted with (MCl2) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [1H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as magnetic susceptibility measurements. From the above data, the proposed molecular structu

The reaction of 2-amino benzoic acid with 1,2-dichloroethane under reflux in methanol and KOH as a base to gave the precursor [H₄L]. The precursor under reflux and drops of CH₃COOH which reacted with (2mole) from salicycaldehyde in methanol to gave a new type N₂O₄ ligand [H₂L], this ligand was reacted with (MCl₂) Where [M= Co (II), Ni(II), Cu(II) and Zn(II)] in (1:1) ratio at reflux in methanol using KOH as a base, to give complexes of the general formula [M(L)]. All compounds have been characterized by spectroscopic methods [¹H NMR ( just to the ligand), FTIR, uv-vis, atomic absorption], melting point, conductivity, chloride content, as well as m

The objectives of this study revolve around identifying the extent of funding impact on the future of the printed Iraqi press, and whether it threatens their chances of survival, stating the extent of technological development on the income of the printed newspaper, and identifying the causes of the financial crisis on the newspaper. This research is classified as descriptive research, and the researcher used the survey method, and adopted the questionnaire of the views of the contactors, in five Iraqi newspapers (morning - extent - time - the way of the people - the call). The research community included (68) respondents, whereby the comprehensive inventory method was used to define the research community, and the researcher used t

The objectives of this study revolve around identifying the extent of funding impact on the future of the printed Iraqi press, and whether it threatens their chances of survival, stating the extent of technological development on the income of the printed newspaper, and identifying the causes of the financial crisis on the newspaper.
This research is classified as descriptive research, and the researcher used the survey method, and adopted the questionnaire of the views of the contactors, in five Iraqi newspapers (morning - extent - time - the way of the people - the call).
The research community included (68) respondents, whereby the comprehensive inventory method was used to define the research community, and the researcher used

This paper presents the effect of Cr doping on the optical and structural properties of TiO2 films synthesized by sol-gel and deposited by the dip- coating technique. The characteristics of pure and Cr-doped TiO2 were studied by absorption and X-ray diffraction measurement. The spectrum of UV absorption of TiO2 chromium concentrations indicates a red shift; therefore, the energy gap decreases with increased doping. The minimum value of energy gap (2.5 eV) is found at concentration of 4 %. XRD measurements show that the anatase phase is shown for all thin films. Surface morphology measurement by atomic force microscope (AFM) showed that the roughness of thin films decrease with doping and has a minimum value with 4 wt % doping ratio.