Numerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)2 (μ3-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the 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 thanks to these results. In the core of the heterometallic tetrahydrido cluster, the Ru2IrH4 part, the calculations showed that there are no bond critical points (BCPs) or identical bond paths (BPs) between Ru-Ru and Ru-Ir. The distribution of electron densities is determined by the position of bridging hydride atoms coordinated to Ru-Ru and Ru-Ir, which significantly affects the bonds between these transition metal atoms. On the other hand, the results confirm that the cluster under study contains a 7c–11e bonding interaction delocalized over M3H4, as shown by the non-negligible delocalization index calculations. The small values for ρ(b) above zero, together with the small values, again above zero, for Laplacian ∇2ρ(b) and the small positive values for total energy density H(b), are shown by the Ru-H and Ir-H bonds in this cluster is typical for open-shell interactions. Also, the topological data for the bond interactions between Ir and Ru metal atoms with the C atoms of the cyclopentadienyl Cp ring ligands are similar. They show properties very identical to open-shell interactions in the QTAIM classification.
Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (
... Show MoreIn this paper to isolate and study the properties of the cyclooxygenase-2 (EC: 1.14.99.1) enzyme in the blood of a patient suffering from rheumatoid arthritis and study the effect of natural products of the Soapwort on the activity of purified enzyme. The study involves taking 30 ml of blood from an adult woman 40 years old, who suffers from rheumatoid arthritis disease for 13 years. Serum is separated and subjected to a series of purification processes including: precipitation by ammonium sulfate, filtration by centrifugation radiator, dialysis in presence of ammonium bicarbonate, separation using the technology of ion exchange, lipholization and then estimating approximate molecular weight of the enzyme using gel filtration techni
... Show MorePore pressure means the pressure of the fluid filling the pore space of formations. When pore pressure is higher than hydrostatic pressure, it is named abnormal pore pressure or overpressure. When abnormal pressure occurred leads to many severe problems such as well kick, blowout during the drilling, then, prediction of this pressure is crucially essential to reduce cost and to avoid drilling problems that happened during drilling when this pressure occurred. The purpose of this paper is the determination of pore pressure in all layers, including the three formations (Yamama, Suliay, and Gotnia) in a deep exploration oil well in West Qurna field specifically well no. WQ-15 in the south of Iraq. In this study, a new appro
... Show MoreResearch Objectives: The research aims to highlight the approach of Imam Al-Qaradawi in contemporary jurisprudence in the recent issues of the jurisprudence of minorities, and mentioning the foundations of jurisprudence of minorities, along with some of the practical applications of Imam Al-Qaradawi.
Study Methodology: The researcher applied the inductive, analytical and comparative approach by tracking the scientific material related to the subject of the study from the books of Al-Qaradawi in the first place, then by comparing the legal provisions with what had been stated in the four schools of jurisprudence.
Findings: The interest and need of Muslim minorities in non-
... Show MoreOxazepine [1] is non – nomologous seven –member ring that contain two netroatoms (oxygen and nitrogen ). Meanwhile diazepine [2] contains to nitrogen atoms in seven – member ring.
Diazepam (valium) [3] is used to relive anxiety tension associated with anxiety disorder and muscle spasms (1, 2, 3
... Show MoreIn this work, the precursor [2-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino)acetic acid] was synthesised from 4-aminoantipyrine and glyoxylic acid, this precursor has been used in the synthesis of new multidentate ligand [2-((E)-3-(2-hydroxyphenylimino)-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylimino)acetic acid][H2L] type (N2O2). The ligand was refluxed in ethanol with metal ions [VO(II), Mn(II), Co(II) and Ni(II)] salts to give complexes of general molecular formula:[M(H2L)2(X)(Y)].B, where: M=VO(II), X=0, Y=OSO3-2, B=2H2O; M=Mn(II),Co(II) ,X=Cl, Y=Cl, B=0; M=Ni(II), X=H2O, Y=Cl, B=Cl. These complexes were characterised by atomic absorpition(A.A), F.T-I.R., (U.V-Vis)spectroscopies (1H,13C NMR for ligand only), alon
... Show MoreGod sent the Prophet Muhammad as a teacher and promising harbinger {that is sent to the illiterate messenger reciting to them His signs and purifies them and teaches them the Book and Wisdom} [Friday: 2]; the wisdom of Baos Prophet him peace be and am back to teach people, - Education and therefore his life was very rich educational tactics And has passed the Prophet in different circumstances and conditions that can be experienced by a teacher or educator in any time, anywhere; there is no case of going through the educator or teacher only finds the same or similar or likened to, or close to it in the life of the Prophet peace be upon him Prophet has lived God's peace be upon his strengths and weaknesses, victory and defeat, he lived or
... Show MoreNew substituted anthraquinones with amino derivations fragments were synthesized through the substitution of bromine atom by different amines using the Ullmann coupling reaction. Obtained compounds based on anthraquinone used for experimental antimicrobial studies. The structure of the synthesized compounds was confirmed by LC-MS and 1H, 13C NMR spectroscopy. Studies on planktonic microorganisms have shown that the first synthesized anthraquinone derivatives have an inhibitory effect against bacteria and fungi. The triazene 1-(3-(benzoic acid(triaz-1-en-1-ol(-4-(1H-imidazol-1-yl(-9,10-dioxo-9,10-dihydroanthracene -2-sulfonic acid, have wide spectrum of activity, growth retardation zones against gram-positive micro
... Show MoreFour batches of sertraline HCl microspheres were prepared using a poly (D-L-lactide-co-glycolide) (PLGA) polymer ( Mw. 9, 27, 30 and 83 KDa) as a delivery system. The microspheres were prepared by a dispersion/solvent extraction-evaporation method and characterized for drug loading by UV, particle size by laser diffractometry and surface morphology by scanning electron microscopy (SEM). The in vitro sertraline HCl release was studied. Spherical microspheres with a mean diameter of 21 to 26 µm loaded with 24.6 – 38.2% were produced. The in vitro drug release was shown to be depend on polymer molecular weight and also on the drug loading. Differential scanning calorimetry (DSC) was employed to investigate the physical state
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