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bsj-7945
A Theoretical Investigation of Chemical Bonding of a Heterometallic Trinuclear Cluster Containing Iridium and Ruthenium: [(Cp*Ir) (CpRu)2 (μ3-H) (μ-H)3] by QTAIM Approach
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  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)23-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.

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Engineering
Numerical investigation on heat transfer enhancement and turbulent flow characteristics in a high aspect ratio rectangular duct roughened by intersecting ribs with inclined ribs
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In this study, the effect of intersecting ribs with inclined ribs on the heat transfer and flow characteristics of a high aspect ratio duct has been numerically investigated. The Relative roughness pitch (P/e) is 10 and the Reynolds number range from 35,700 to 72,800. ANSYS (Fluent-Workbench 18.0) software has been utilized to solve the Reynolds averaged Navier-Stokes (RANS) equations with the Standard k-ε turbulence model. Three ribbed models have been used in this study. Model 1 which is a just inclined ribs, Model 2 which has a single longitudinal rib at the center with inclined ribs and Model 3 which has two longitudinal ribs at the sides. The results showed that the heat transfer rate has been enhanced when the int

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Publication Date
Sun Sep 04 2016
Journal Name
Baghdad Science Journal
Investigation of the New Room Temperature Ionic Liquid of Al(NO3)3.9H2O with Urea CO(NH2)2
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Mixing aluminum nitrate nonahydrate with urea produced room temperatures clear colorless ionic liquid with lowest freezing temperature at (1: 1.2) mole ratio respectively. Freezing point phase diagram was determined and density, viscosity and conductivity were measured at room temperature. It showed physical properties similar to other ionic liquids. FT-IR,UV-Vis, 1H NMR and 13C NMR were used to study the interaction between its species where - CO ??? Al- bond was suggested and basic ion [Al(NO3)4]? and acidic ions [Al(NO3)2. xU]+ were proposed. Water molecule believed to interact with both ions. Redox potential was determined to be about 2 Volt from – 0.6 to + 1.4 Volt with thermal stability up to 326 ?.

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Publication Date
Sun Mar 04 2018
Journal Name
Baghdad Science Journal
Synthesis and Characterization of a Molecularly Imprinted Polymer for Diclofenac Sodium Using (2-vinylpyridine and 2-hydroxyethyl metha acrylate) as the Complexing Monomer
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Four electrodes were synthesized based on molecularly imprinted polymers (MIPs). Two MIPs were prepared by using the diclofenac sodium (DFS) as the template, 2-hydroxy ethyl metha acrylate(2-HEMA) and 2-vinyl pyridine(2-VP) as monomers as well as divinyl benzene and benzoyl peroxide as cross linker and initiator respectively. The same composition used for prepared non-imprinted polymers (NIPs) but without the template (diclofenac sodium). To prepared the membranes electrodes used different plasticizers in PVC matrix such as: tris(2-ethyl hexyl) phosphate (TEHP), tri butyl phosphate (TBP), bis(2-ethyl hexyl) adipate (BEHA) and tritolyl phosphate (TTP). The characteristics studied the slop, detection limit, life time and linearity range of DF

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Publication Date
Tue Sep 01 2020
Journal Name
Baghdad Science Journal
In Silico Characterization of a Cyclin Dependent Kinase -A (CDKA) and its Coding Gene in some Oryza Species
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Rice (Oryza sativa) is a fundamental food for the majority of world population. Cyclin Dependent Kinase -A (CDKA) accelerates transition through different stages of cell cycle and contributes in gametes formation. In the present investigation, a CDKA encoding gene along with the corresponding protein were characterized in O. sativa Indica Group, O. glaberrimaO. barthii, O. brachyantha, O. glumipatula, O. longistaminata, O. meridionalis, O. nivara, O. punctata and O. rufipogon using in silico analyses. The results reflected little variation in most species except O. longistaminata and O. brachyantha. Compared with the remaining species, O. longistaminata

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Publication Date
Fri Jan 01 2021
Journal Name
Route Educational And Social Science Journal
CONSONANT CLUSTER IN KURDISH LANGUAGE
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Publication Date
Thu Jun 10 2021
Journal Name
Neuroquantology
Direct Yellow 8 Azo Removal by Bentonite Clay Solution: Experimental and Theoretical Studies
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In the theoretical part, removal of direct yellow 8 (DY8) from water solution was accomplished using Bentonite Clay as an adsorbent. Under batch adsorption, the adsorption was observed as a function of contact time, adsorbent dosage, pH, and temperature. The equilibrium data were fitted with the Langmuir and Freundlich adsorption models, and the linear regression coefficient R2 was used to determine the best fitting isotherm model. thermodynamic parameters of the ongoing adsorption mechanism, such as Gibb's free energy, enthalpy, and entropy, have also been measured. The batch method was also used for the kinetic calculations, and the day's adsorption assumes first-order rate kinetics. The kinetic studies also show that the intrapar

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Publication Date
Tue Nov 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Using Cluster Analysis In Determining The Variables Affecting The Evaluation The Growth Of Children At Different Levels
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In light of the increasing interest in Child-rearing in nurseries and kindergartens and the most important experiences gained by the child at this stage that form the basis for the subsequent stages of her/his physical mental and social growth.

The significance of the research concentrates the need to asses the affecting variables on the child growth to create opportunities for her/him to have intact rearing.

The research also aims to classify these variables at each age level and highlight its moral role.

The problem of the research is the lack of clarity of different variables impact of the child growth in different age levels in nurseries and kindergart

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Publication Date
Mon Jun 01 2015
Journal Name
Journal Of Economics And Administrative Sciences
Impact of non-current assets impairment reporting on certain financial indicators application on Al-Mansour Pharmaceuticals- a private corporation
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   This research deals with the financial reporting for non-current assets impairment from the viewpoint of international accounting standards, particularly IAS 36 "Impairment of non-current assets." The research problems focus on the presence of internal and external indicators on impairment of non-current assets in many of companies listed in Iraqi stock exchange. So it is required to apply IAS 36 to reporting for the impairment loss of assets since this impairment impact certain financial indicators. These indicators help users in their decision-making and forecasting future financial situation and the ability of the company to achieve future profits or maintain current profits. The research aims to shedding lig

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Publication Date
Fri Oct 01 2021
Journal Name
Chemistryopen
Bonding, Aromaticity and Isomerization of Furfuraldehyde through <i>Off</i> ‐Nucleus Isotropic Magnetic Shielding
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Off-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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Publication Date
Sat Jun 15 2019
Journal Name
Agriculture
Cover Crop Influence on Soil Enzymes and Selected Chemical Parameters for a Claypan Corn–Soybean Rotation
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Cover crops (CC) improve soil quality, including soil microbial enzymatic activities and soil chemical parameters. Scientific studies conducted in research centers have shown positive effects of CC on soil enzymatic activities; however, studies conducted in farmer fields are lacking in the literature. The objective of this study was to quantify CC effects on soil microbial enzymatic activities (β-glucosidase, β-glucosaminidase, fluorescein diacetate hydrolase, and dehydrogenase) under a corn (Zea mays L.)–soybean (Glycine max (L.) Merr.) rotation. The study was conducted in 2016 and 2018 in Chariton County, Missouri, where CC were first established in 2012. All tested soil enzyme levels were significantly different between 2016 and 2018

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