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.
The combination of carbon nanotubes (CNT) and conducting polymers offers an attractive route for the production of novel compounds that can be used in a variety of applications such as sensors, actuators, and molecular scale electronic devices. In this work, functionalized multiwall carbon nanotubes (f-MWCNTs) were added in different load ratios (3 wt%, 5 wt% and 10 wt%) to thiophen (PTh) polymer to procedure PTh/CNTs nanocomposite and deposited on porous silicon substrate by electropolarization. Photoconductive detectors were fabricated using PTh/f-MWCNTs matrix to work in the near region and middle IR regions. These detectors were illuminated by semiconductor laser diode wavelength of 808(nm) and Nd-YAG laser of wavelength 1064 (n
... Show MoreThe present work was done in an attempt to build systematic procedures for treating warts by 810 nm diode laser regarding dose parameters, application parameters and laser safety. The study was done in Al- Kindy Teaching Hospital in Baghdad, Iraq during the period from 1st October 2003 till 1st April 2004. Fifteen patients completed the treatment and they were followed for the period of 3 months. Recalcitrant and extensive warts were selected for the study. Patients were randomly divided into 3 groups to be treated by different laser powers 9, 12 and 15 W, power density of 286 W/cm2, 381W/cm2, 477 W/cm2 pulse duration of 0.2 s, interval of 0.2 s and repeated pulses were used. The mode of application was either circular or radial. Pain oc
... Show MoreIn general, the importance of cluster analysis is that one can evaluate elements by clustering multiple homogeneous data; the main objective of this analysis is to collect the elements of a single, homogeneous group into different divisions, depending on many variables. This method of analysis is used to reduce data, generate hypotheses and test them, as well as predict and match models. The research aims to evaluate the fuzzy cluster analysis, which is a special case of cluster analysis, as well as to compare the two methods—classical and fuzzy cluster analysis. The research topic has been allocated to the government and private hospitals. The sampling for this research was comprised of 288 patients being treated in 10 hospitals. As t
... Show MoreChurning of employees from organizations is a serious problem. Turnover or churn of employees within an organization needs to be solved since it has negative impact on the organization. Manual detection of employee churn is quite difficult, so machine learning (ML) algorithms have been frequently used for employee churn detection as well as employee categorization according to turnover. Using Machine learning, only one study looks into the categorization of employees up to date. A novel multi-criterion decision-making approach (MCDM) coupled with DE-PARETO principle has been proposed to categorize employees. This is referred to as SNEC scheme. An AHP-TOPSIS DE-PARETO PRINCIPLE model (AHPTOPDE) has been designed that uses 2-stage MCDM s
... Show MoreAtherosclerosis is the most common causes of vascular diseases and it is associated with a restriction in the lumen of blood vessels. So; the study of blood flow in arteries is very important to understand the relation between hemodynamic characteristics of blood flow and the occurrence of atherosclerosis.
looking for the physical factors and correlations that explain the phenomena of existence the atherosclerosis disease in the proximal site of LAD artery in some people rather than others is achieved in this study by analysis data from coronary angiography as well as estimating the blood velocity from coronary angiography scans without having a required data on velocity by using some mathematical equations and physical laws. Fif
... Show MoreA theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were st
... Show MoreIn this study new derivatives of O-[2-{''2-Substituted Aryl (''1,''3,''4 thiadiazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime (6-11)have been synthesized from the starting material p-chloro – E- benzaldoxime 1.Compound 2 was synthesized by the reaction of p-chloro – E- benzaldoxime with ethyl acrylate in basic medium. Refluxing compound 2 with hydrazine hydrate in ethanol absolute afforded 3. Derivative 4 was prepared by the reaction of 3 with carbon disulphide, treated of compound 4 with hydrazine hydrate gave 5. The derivatives (6-11) were prepared by the reaction of 5 with different substitutesof aromatic acids. The structures of these compounds were characterized from their melting points, infrared spectroscopy
... Show MoreMany pharmaceutical molecules have solubility problems that until yet consist a hurdle that restricts their use in the pharmaceutical preparations. Lacidipine (LCDP) is a calcium-channel blocker with low aqueous solubility and bioavailability.
Lipid dosage forms are attractive delivery systems for such hydrophobic drug molecules. Nanoemulsion (NE) is one of the popular methods that has been used to solve the solubility problems of many drugs. LCDP was formulated as a NE utilizing triacetin as an oil phase, tween 80 and tween 60 as a surfactant and ethanol as a co-surfactant. Nine formulas were prepared, and different tests performed to ensure the stability of the NEs, such as thermodyna
... Show MoreCorpus linguistics is a methodology in studying language through corpus-based research. It differs from a traditional approach in studying a language (prescriptive approach) in its insistence on the systematic study of authentic examples of language in use (descriptive approach).A “corpus” is a large body of machine-readable structurally collected naturally occurring linguistic data, either written texts or a transcription of recorded speech, which can be used as a starting-point of linguistic description or as a means of verifying hypotheses about a language. In the past decade, interest has grown tremendously in the use of language corpora for language education. The ways in which corpora have been employed in language pedago
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