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.
This research is one of the public research aimed at identifying the communication habits and the implications of the content on the communication process, especially as the audience of specialized media is often characterized by effectiveness, depth and active in tracking the media message and interaction with its content. It means such audience is a positive, very active, dynamic, and very alert audience driven by his interests and psychological needs to watch specific programs meet his desires.
This satisfaction can only be achieved through the use of specialized media capable of producing programs that will communicate and interact between the ideas you present and this audience.
The phenomenon of specialized satellit
... 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
... Show MoreThin films of BhSe3 have being deposited on glass substrates of
about 80 - 172 ± 14 nm thickness from an aqueous solution bath at temperature 293 K for period 0.5 to 6.0 hours using alchemical bath deposition method .
The films are characterized by X-ray diffraction, X-ray
florescent techniques and optical transmittance spectra measurements in the rang 350 - 400 nm at 293 K. And shows that as deposited films are amorphous and a transition to polycrystalline state has taken place after annealing them at 373 K, for 30 minutes, But they will be dan1aged
... Show MoreElectron transfer (ET) reactions represent an elementary chemical process which occurs in a large variety of molecules, ranging from small ion pairs up to large biological system. A theoretical study of photo – induced electron transfer between Ruthenium (II) tirs -( 2,2 ï‚¢- bipyrdine ) Ru(bpy)  2 3 and Methyl Viologen MV2+ in a variety of Solvents at room temperature is presented . This study is based on an optical activation by the absorption of light .The Solvent is described by a dielectric continuum model, and the transferring is represented by a quantum mechanical wave function . In this application, the reorganization energy ï¬ , the driving free energy ï¯ Gï
... Show MoreThis paper deals with a central issue in the field of human communication and reveals the roaming monitoring of the incitement and hatred speech and violence in media, its language and its methods. In this paper, the researcher seeks to provide a scientific framework for the nature of the discourse of incitement, hatred speech, violence, and the role that media can play in solving conflicts with their different dimensions and in building community peace and preventing the emergence of conflicts among different parties and in different environments. In this paper, the following themes are discussed:
The root of the discourse of hatred and incitement
The nature and dimensions of the discourse of incitement and hatred speech
The n
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. glaberrima, O. 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
... Show MoreCoagulation - flocculation are basic chemical engineering method in the treatment of metal-bearing industrial wastewater because it removes colloidal particles, some soluble compounds and very fine solid suspensions initially present in the wastewater by destabilization and formation of flocs. This research was conducted to study the feasibility of using natural coagulant such as okra and mallow and chemical coagulant such as alum for removing Cu and increase the removal efficiency and reduce the turbidity of treated water. Fourier transform Infrared (FTIR) was carried out for okra and mallow before and after coagulant to determine their type of functional groups. Carbonyl and hydroxyl functional groups on the surface of
... Show MoreIn 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 MoreThis work includes the synthesis and identification of ligand {3-((4-acetylphenyl)amino)-5,5-dimethylcyclohex2-en-1-one} (HL* ) by the treatment of 5,5-dimethylcyclohexane-1,3-dione with 4-aminoacetophenone under reflux. The ligand (HL* ) was identified via FTIR, Mass spectrum, elemental analysis (C.H.N.), 1H and 13C-NMR spectra, UV-Vis spectroscopy, TGA and melting point. The complexes were synthesized from ligand (HL* ) mixed with 3-aminophenol (A) and metal ion M(II), where M(II) = (Mn, Co, Ni, Cu, Zn and Cd) at alkaline medium to produce complexes of general formula [M(L* )(A)] with (1:1:1) molar ratio. These complexes were detected via FT-IR spectra, UV-Vis spectroscopy as well as elemental analysis (A.A) and melting point, conductivit
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