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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
Sat Jun 29 2013
Journal Name
Wireless Personal Communications
A Low Cost Route Optimization Scheme for Cluster-Based Proxy MIPv6 Protocol
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Publication Date
Thu Sep 01 2022
Journal Name
Brazilian Journal Of Chemical Engineering
A computational study on the potential application of Ca12O12 cluster for sensing of fungicide molecule
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Density functional theory calculations are employed to investigate the impact of edifenphos molecule on the reactivity and electronic sensitivity of pure calcium oxide (CaO) nanocluster. The strong adsorption of edifenphos molecule on CaO nanocluster occurs by the sulfur head of the adsorbate, and the amount of the energy of this adsorption is around − 84.40 kcal/mol. The adsorption of edifenphos molecules results in a decrease in the values of Eg of CaO from 4.67 to 3.56 eV, as well as an increase in the electrical conductance. Moreover, the work function of CaO nanocluster is significantly affected, which changes the current of the field emission electron. Eventually, the recovery time is calculated around 99 ms at ambient temperature f

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Publication Date
Thu Mar 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis and Characterization of New Phthalimides Containing 1, 2, 4-triazole and Imine Group
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Several new derivatives of 1, 2, 4-triazoles linked to phthalimide moiety were synthesized through following multisteps. The first step involved preparation of 2, 2-diphthalimidyl ethanoic acid [2] via reaction of two moles of phthalimide with dichloroacetic acid. Treatment of the resulted imide with ethanol in the second step afforded 2, 2-diphthalimidyl ester [3] which inturn was introduced in reaction with hydrazine hydrate in the third step, producing the corresponding hydrazide derivative [4]. The synthesized hydazide was introduced in different synthetic paths including treatment with carbon disulfide in alkaline solution then with hydrazine hydrate to afford the new 1, 2, 4-triazole [10]. Reaction of compound [10] with different alde

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Publication Date
Fri Feb 08 2019
Journal Name
Journal Of The College Of Education For Women
The role of an active teacher in developing the curriculum by using educational techniqes a theoretical study
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Preparing teacher occupies the attention of many thinkers and philosophers since the age of
kaldinics ( people of mesoptam / 2342 pH ) to the Islamic age where moslems philosophers
focus their attention on thought and philosophy where the philosophy of that teaching
depends on : teacher , student and family begin .
So , the issue of preparing and training teacher occupies the attention of education scientists
depending on his vital and important role in implementing of teaching policies in philosophies
and Islamic educational thought , therefore , the preparing and development of the teacher
regards as one of the basics of teaching development because of its importance in
development of teaching performance and th

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Gaussian Integer Solutions of the Diophantine Equation x^4+y^4=z^3 for x≠ y
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The investigation of determining solutions for the Diophantine equation  over the Gaussian integer ring for the specific case of  is discussed. The discussion includes various preliminary results later used to build the resolvent theory of the Diophantine equation studied. Our findings show the existence of infinitely many solutions. Since the analytical method used here is based on simple algebraic properties, it can be easily generalized to study the behavior and the conditions for the existence of solutions to other Diophantine equations, allowing a deeper understanding, even when no general solution is known.

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Publication Date
Tue Feb 01 2022
Journal Name
International Journal Of Nanoscience
Study of the Transition State of SnO<sub>2</sub> Cluster with NO<sub>2</sub> Gas Molecule via Density Functional Theory
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Density functional theory (DFT) with B3LYP level and 6-311G[Formula: see text] basis sets for light atoms like N and O and SDD basis sets for heavy atoms like Sn is used to examine the interaction of tin dioxide nanocrystals with nitrogen dioxide as a function of temperature from 273[Formula: see text]K to 373[Formula: see text]K through a Gaussian 09W software program. Gibbs free energy, enthalpy, and entropy of activation and reaction are calculated. The situation of transition of SnO2 clusters toward nitrogen dioxide is investigated. According to the findings, the activation energy of SnO2 clusters with nitrogen dioxide increases as the temperature rises (in negative value). Gauss view 0

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Intellectual Capital and Role in Achieving of Management of Customer Experience : A field study of the views of a sample of the leaders of Iraqi banks
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The issue of intellectual capital is a critical issue in the success and excellence of organizations, especially if it is linked to the management of customer experience, and because of the characteristic of the Iraqi environment, which affected all sectors, including the banking sector, it was important to discuss the types of intellectual capital and its relationship to the management of customer experience, especially when managers private banks, the importance of research lies in the linking of its variables to build the strategic capabilities of banks to achieve excellence and sustainability, it aims to diagnose the extent of interest in the types of intellectual capital and management of customer experience in the Iraqi ban

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Publication Date
Tue Dec 31 2013
Journal Name
Al-khwarizmi Engineering Journal
Spectral Study of Pt (II), Cr (II) Polymeric Complexes of the Ligand N- Crotonyl -2- Hydroxy-Phenylazomethine
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 The polymeric complexes were obtained from the reaction of polymeric Schiff base.N-crotonyl-2-hydroxyphenylazomethine (HL), with divalent metals Pt (II), Cr (II). The modes of bonding and overall geometry of the complexes were determine through spectroscopic methods and compared with that reported from analogous monomeric ligand. This study revealed square planer geometry around the metal center for [Pt(L)Cl] and distorted octahedral geometry for Cr complex [Cr(L)Cl(H2O)2].

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Publication Date
Thu May 09 2024
Journal Name
Polymer Bulletin
Synthesis, characterization and investigation of liquid crystalline properties for some cross-link polymers containing melamine
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Publication Date
Thu May 09 2024
Journal Name
Polymer Bulletin
Synthesis, characterization and investigation of liquid crystalline properties for some cross-link polymers containing melamine
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In this study, condensation polymerization was used to synthesize a number of novel liquid crystal polymers with 1,3,4-oxadiazole rings based on melamine. The new synthesized polymers were characterized by Fourier transform infrared (FTIR) and proton nuclear magnetic resonance (1HNMR) spectroscopy. Differential scanning calorimetry (DSC) and optical polarization microscopy (OPM) were used to investigate their liquid crystalline properties. The results demonstrated that throughout a wide temperature range, most of the polymers exhibited columnar (CohX) and nematic (N) liquid crystalline phases.

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