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.
Abstract :- In this paper, silver nanoparticles had been prepared by chemical reduction method. Many tests had been done to it such as UV-Visible spectrophotometer, XRD, AFM&SEM test. finally an attempt had been done to get the optimum condition to control the grain size of silver Nanoparticles by variation the heating period and other parameters which has an effect in silver Nanoparticles synthesis process. in this method we can get a silver nanoparticles in the size range from 52 to 97 nm.
This study was carried out to measure the percentage of heavy metals pollution in the water of the Diyala river and to measure the percentage of contamination of these elements in the leafy vegetables grown on both sides of the Diyala river, which are irrigated by the contaminated river water (celery, radish, lepidium, green onions, beta vulgaris subsp, and malva). Laboratory analysis was achieved to measure the ratio of heavy element contamination (Pb, Fe, Ni, Cd, Zn and Cr) using flame atomic absorption spectrophotometer during the summer months of July and August for the year 2017. The study showed that the elements of zinc, chromium, nickel and cadmium were high concentrations and exceeded. The maximum concentration of these
... Show MoreIn this study lattice parameters, band structure, and optical characteristics of pure and V-doped ZnO are examined by employing (USP) and (GGA) with the assistance of First-principles calculation (FPC) derived from (DFT). The measurements are performed in the supercell geometry that were optimized. GGA+U, the geometrical structures of all models, are utilized to compute the amount of energy after optimizing all parameters in the models. The volume of the doped system grows as the content of the dopant V is increased. Pure and V-doped ZnO are investigated for band structure and energy bandgaps using the Monkhorst–Pack scheme's k-point sampling techniques in the Brillouin zone (G-A-H-K-G-M-L-H). In the presence of high V content, the ban
... Show MoreOff-nucleus isotropic magnetic shielding (σiso(r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σiso(r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σiso(r) responses along each bond of FD were examined. Also, a σiso(r) 2D-scan was performed to obtain σiso(r) behavior at vertical heights of 0–1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques fo
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This research aims to apply the Performance Focused Activity Based Costing System in the consultant office of Al-Khwarizmi College of Engineering at the University of Technology for the purpose of measuring the cost of consulting services provided by these offices in order to reduce costs and their reflection in achieving profits. For the purpose of calculating costs accurately, and to test the hypothesis of the research, the research was applied in the office of the consultant of the College of Engineering Al-Khwarizm - University of Baghdad through the financial statement
... Show MoreModern communication and media technology has pioneered new horizons and curried out deep changes in the various fields of social life, It effected enormously human communication as well.
Content one Who late the developments which have effected the social relations ،due to the new media ،especially Face book ,will certainly notice the far cry changes of the social relation net which has been effected ,in a way or another ،the accelerated development ،under the appearance of the so called the virtual society .
Face book has embodied the means – communication ,which has become an important turn point in the social communication .
It is the point the present paper tries to expose an discuss by a field study curried on a sam
some ecological (physical and chemical varible) of water samples were studies monthly from December 2008 to May 2009 at two stations( St.1) Al - Chibayesh marsh and (St.2) Abu – Zirik marsh which are located in the south of Iraq . These variables included : Temperature, pH, EC, Dissolved oxygen , Total alkalinity, Nitrate, Sulphate, and phosphate, Si-SiO2 and Ca ,Mg, Cl, The marsh Considered as fresh water and alkaline. Abu-Zirik less than Al-Chibayesh.
Image classification is the process of finding common features in images from various classes and applying them to categorize and label them. The main problem of the image classification process is the abundance of images, the high complexity of the data, and the shortage of labeled data, presenting the key obstacles in image classification. The cornerstone of image classification is evaluating the convolutional features retrieved from deep learning models and training them with machine learning classifiers. This study proposes a new approach of “hybrid learning” by combining deep learning with machine learning for image classification based on convolutional feature extraction using the VGG-16 deep learning model and seven class
... Show MoreIn this paper, a new equivalent lumped parameter model is proposed for describing the vibration of beams under the moving load effect. Also, an analytical formula for calculating such vibration for low-speed loads is presented. Furthermore, a MATLAB/Simulink model is introduced to give a simple and accurate solution that can be used to design beams subjected to any moving loads, i.e., loads of any magnitude and speed. In general, the proposed Simulink model can be used much easier than the alternative FEM software, which is usually used in designing such beams. The obtained results from the analytical formula and the proposed Simulink model were compared with those obtained from Ansys R19.0, and very good agreement has been shown. I
... Show MoreImage classification is the process of finding common features in images from various classes and applying them to categorize and label them. The main problem of the image classification process is the abundance of images, the high complexity of the data, and the shortage of labeled data, presenting the key obstacles in image classification. The cornerstone of image classification is evaluating the convolutional features retrieved from deep learning models and training them with machine learning classifiers. This study proposes a new approach of “hybrid learning” by combining deep learning with machine learning for image classification based on convolutional feature extraction using the VGG-16 deep learning model and seven class
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