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 ongoing COVID‐19 pandemic caused by SARS‐CoV‐2 is associated with high morbidity and mortality. This zoonotic virus has emerged in Wuhan of China in December 2019 from bats and pangolins probably and continuing the human‐to‐human transmission globally since last two years. As there is no efficient approved treatment, a number of vaccines were developed at an unprecedented speed to counter the pandemic. Moreover, vaccine hesitancy is observed that may be another possible reason for this never ending pandemic. In the meantime, several variants and mutations were identified and causing multiple waves globally. Now the safety and efficacy of these vaccines are debatable and recommended to d
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
... 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 MoreAbstract :- 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.
KE Sharquie, AA Noaimi, EA Al-Janabi…, Journal of Cosmetics, Dermatological Sciences and Applications, 2013 - Cited by 13
Background Fibroblast growth factor receptor 2 (FGFR2) and trinucleotide repeat-containing 9 (TNRC9) gene polymorphisms have been associated with some cancers. We aimed to assess the association of FGFR2 rs2981582 and TNRC9 rs12443621 polymorphisms with hepatocellular cancer risk. Methods One hundred patients with HCV-induced HCC, 100 patients with chronic HCV infection, and 100 controls were genotyped for FGFR2 rs2981582 and TNRC9 rs12443621 using allele-specific Real-Time PCR analysis. Results FGFR2 rs2981582 genotype TT was associated with increased risk of HCC when compared to controls (OR = 3.09, 95% CI = 1.24–7.68). However, it was significantly associated with a lower risk of HCC when using HCV patients as controls (OR =
... Show MoreReliability analysis methods are used to evaluate the safety of reinforced concrete structures by evaluating the limit state function 𝑔(𝑋𝑖). For implicit limit state function and nonlinear analysis , an advanced reliability analysis methods are needed. Monte Carlo simulation (MCS) can be used in this case however, as the number of input variables increases, the time required for MCS also increases, making it a time consuming method especially for complex problems with implicit performance functions. In such cases, MCS-based FORM (First Order Reliability Method) and Artificial Neural Network-based FORM (ANN FORM) have been proposed as alternatives. However, it is important to note that both MCS-FORM and ANN-FORM can also be time-con
... Show MoreThe coefficient of performance of a window type Air-Conditioner system can be improved if a reduction in the work of compressor can be achieved by a suitable technique. The present study investigates the effect of dispersing a low concentration of TiO2 nanoparticles in the mineral oil based lubricant, as well as on the overall performance of a window type Air-Conditioner system using R22 as the working fluid. An enhancement in the COP of the refrigeration system has been observed and the existence of an optimum volume fraction noticed, with low concentrations of nanoparticles suspended in the mineral oil. Results showed that the average compressor work reduced by 13.3%, which ultimately resulted in an increase of 11.99% in the COP due to
... Show MoreIn this research is to study the influence of the aging heat treatment on the pitting corrosion resistance of martensitic stainless steel (MSS), where a number of specimens from martensitic stainless steel were subjected to solution treatment at 1100 oC for one hour followed by water quenching then aging in the temperatures range (500-750) oC for different holding times (1,5,10,15&20) hr. Accelerated chemical corrosion test and immersion chemical corrosion test were performed on samples after heat treatment. The results of the research showed that the pitting corrosion resistance is significantly affected by the aging temperature. Where found that the aging samples at a temperature of 500 °C have the highest ra
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