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 reactions of ozone with 2,3-Dimethyl-2-Butene (CH3)2C=C(CH3)2 and 1,3-Butadiene CH2=CHCH=CH2 have been investigated under atmospheric conditions at 298±3K in air using both relative and absolute rate techniques, and the measured rate coefficients are found to be in good agreement in both techniques used. The obtained results show the addition of ozone to the double bond in these compounds and how it acts as function of the methyl group substituent situated on the double bond. The yields of all the main products have been determined using FTIR and GC-FID and the product studies of these reactions establish a very good idea for the decomposition pathways for the primary formed compounds (ozonides) and give a good information for the effe
... Show MoreIn its theoretical framework, this study dealt with the subjects of high commitment management and organizational excellence, as the study came in response to the growing developments and changes in the fields of management. It includes an analysis of correlation and effect between high commitment management, which has been attracting a lot of attention recently due to the intensifying rivalry between organizations because of certain external factors like globalization and world markets liberation, and its effect in achieving organizational excellence.
The practical framework, on the other hand, dealt with the analysis of correlation and effect between the study's variables. The problem
... Show MoreZinc oxide thin films were deposited by chemical spray pyrolysis onto glass substrates which are held at a temperature of 673 K. Some structural, electrical, optical and gas sensing properties of films were studied. The resistance of ZnO thin film exhibits a change of magnitude as the ambient gas is cycled from air to oxygen and nitrogen dioxide
In the current endeavor, a new Schiff base of 14,15,34,35-tetrahydro-11H,31H-4,8-diaza-1,3(3,4)-ditriazola-2,6(1,4)-dibenzenacyclooctaphane-4,7-dien-15,35-dithione was synthesized. The new symmetrical Schiff base (Q) was employed as a ligand to produce new complexes comprising Co(II), Ni(II), Cu(II), Pd(II), and Pt(II) metal-ions at a ratio of 2:1 (Metal:ligand). There have been new ligands and their complexes validated by (FTIR), (UV-visible), 1H-NMR, 13C-NMR, CHNS, and FAA spectroscopy, Thermogravimetric analysis (TG), Molar conductivity, and Magnetic susceptibility. The photostabilization technique to enhance the polymer was also used. The ligand Q and its complexes were mixed in 0.5% w/w of polyvinyl chloride in tetrahydrofuran
... Show MoreThe research's purpose is to highlight the role that the Approach of the strategic decision play in universities' governorships, assuming that the universities' governorship are definite result that can be reached by modern universities through their active strategic decisions that they take based on the correct way of thinking and the appropriate entrance that achieve the strategic goal of these decisions. The current research depended on two curriculums necessitated by the research requirement which are the analytical description curriculum and compare curriculum, the field research was done in the (Baghdad and Al-Mustansiriya) universities, the samples that were selected were the president, assistants and members of the board'
... Show MoreIn this work a study was made in centrifugal fan blower to investigate the effect of impeller blade design on sound pressure level (SPL). Shroud and unshroud impeller of nine blades are used. The sound generation from flow inside the test rig at different positions was displayed by using spectral analyzer. The experiments were carried out in anechoic chamber with small holes in its walls, under ambient condition about (25-27) C ° to avoid the effect of temperature on the sound pressure level. The results showed that (SPL) decreased with the increase of distance from the source about (3-4)dB when distance varied about (0.8-1.06)m, and the (SPL) decreased with the decrease of velocity about (8-12)dB when velocity varied between (13000-260
... Show MoreMany consumers of electric power have excesses in their electric power consumptions that exceed the permissible limit by the electrical power distribution stations, and then we proposed a validation approach that works intelligently by applying machine learning (ML) technology to teach electrical consumers how to properly consume without wasting energy expended. The validation approach is one of a large combination of intelligent processes related to energy consumption which is called the efficient energy consumption management (EECM) approaches, and it connected with the internet of things (IoT) technology to be linked to Google Firebase Cloud where a utility center used to check whether the consumption of the efficient energy is s
... Show MoreAromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S
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