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.
Adsorption of Acetone and 2-Butanone on Iraqi siliceouns rocks powder have been investigated. UV technique has been used to determine the adsorption isotherms. The results showed that the adsorption isotherms obeyed Freundlich adsorption equation. The results showed that the adsorption increases with increasing acidity of solutions. The adsorption was exothermic process, increasing temperature leads to decreasing adsorption. H, S, G were calculated
The present work included study of the effects of weather conditions such as solar radiation and ambient temperature on solar panels (monocrystalline 30 Watts) via proposed mathematical model, MATLAB_Simulation was used by scripts file to create a special code to solve the mathematical model , The latter is single –diode model (Five parameter) ,Where the effect of ambient temperature and solar radiation on the output of the solar panel was studied, the Newton Raphson method was used to find the output current of the solar panel and plot P-V ,I-V curves, the performance of the PV was determined at Standard Test Condition (STC) (1000W/m2)and a comparison between theoretical and experimental results were done .The best efficiency
... Show MoreBackground: Periodontitis and type 2 diabetes mellitus are both considered as a chronic disease that affect many people and have an interrelationship in their pathogenesis. Objective: The aim is to evaluate the salivary levels of interleukin-17 (IL-17) and galectin-3 in patients with periodontitis and type-2 diabetes mellitus. Materials and Methods: The samples were gathered from 13 healthy (control group) and 75 patients split into 3 groups, 25 patients with type 2 diabetes mellitus and healthy periodontium (T2DM group), 25 patients with generalized periodontitis (P group), and 25 patients with generalized periodontitis and type 2 diabetes mellitus (P-T2DM group). Clinical periodontal parameters were documented. The concentration of IL-17
... Show MoreThe substantial key to initiate an explicit statistical formula for a physically specified continua is to consider a derivative expression, in order to identify the definitive configuration of the continua itself. Moreover, this statistical formula is to reflect the whole distribution of the formula of which the considered continua is the most likely to be dependent. However, a somewhat mathematically and physically tedious path to arrive at the required statistical formula is needed. The procedure in the present research is to establish, modify, and implement an optimized amalgamation between Airy stress function for elastically-deformed media and the multi-canonical joint probability density functions for multivariate distribution complet
... Show MoreSuperconducting compound Bi2Sr2-xYxCa2Cu3O10+δ were Synthesized by method of solid state reaction, at 1033 K for 160 hours temperature of the sintering at normal atmospheric pressure where substitutions Yttrium oxide with Strontium. When Y2O3 concentration (0.0, 0.1, 0.2, 0.3, 0.4 and 0.5). All specimens of Bi2Sr2Ca2Cu3O10+δ superconducting compounds were examined. The resistivity of electrical was checked by the four point probe technique, It was found th
The nanocrystalline porous silicon (PS) films are prepared by electrochemical etching ECE of p -type silicon wafer with current density (10mA/cm ) and etching times on the formation nano -sized pore array with a dimension of around different etching time (10 and 20) min. The films were characterized by the measurement of XRD, atomic force microscopy properties (AFM). We have estimated crystallites size from X -Ray diffraction about nanoscale for PS and AFM confirms the nanometric size Chemical fictionalization during the electrochemical etching show on the surface chemical composition of PS. The atomic force microscopy investigation shows the rough silicon surface, with increasing etching process (current density and etching time) porous st
... Show MoreToday, the role of cloud computing in our day-to-day lives is very prominent. The cloud computing paradigm makes it possible to provide demand-based resources. Cloud computing has changed the way that organizations manage resources due to their robustness, low cost, and pervasive nature. Data security is usually realized using different methods such as encryption. However, the privacy of data is another important challenge that should be considered when transporting, storing, and analyzing data in the public cloud. In this paper, a new method is proposed to track malicious users who use their private key to decrypt data in a system, share it with others and cause system information leakage. Security policies are also considered to be int
... Show MoreIn this work, we synthesized thirteen compounds of 1-(2-furoyl)thiourea derivatives 1-13 by conversion of 2-furoyl chloride to 2-furoyl isothiocyanate by reacting it with potassium thiocyanate in dry acetone in a quite short reflux time then, in the same pot, different of (primary and secondary amines) were added individually to achieve thiourea derivatives. The products were characterized spectroscopically using (FT-IR, 1H NMR and 13C NMR) techniques. Some of them were evaluated as antioxidant agents using DPPH radical scavenging method, and all were examined theoretically as enzyme inhibitors against Bacillus pasteurii urease (pdb id: 4ubp) and by studying molecular docking using Autodock (4.2.6) software.
The dependence of the energy losses or the stopping power for the ion contribution in D- T hot plasma fuels upon the corresponding energies and the related penetrating factorare arrive by using by a theoretical approximation models. In this work we reach a compatible agreement between our results and the corresponding experimental results.