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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
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
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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Publication Date
Wed Nov 01 2017
Journal Name
Materials Chemistry And Physics
DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
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This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.

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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
Mon Sep 30 2019
Journal Name
College Of Islamic Sciences
The approach of Al-Hafiz Ibn Al-Malqin, in his followings on the Nisaburi ruler, through the book Al-Badr Al-Munir in the graduation of hadiths of the great commentary
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Praise be to God, Lord of the worlds, and peace and blessings be upon our master Muhammad and his family and companions as follows:
   For God Almighty has swapped for every age a group of religious scholars who give news to the narrators, so that they can lie against the Sunnah of the Mustafa, who is among those who memorized Ibn Al-Mulqin, as he followed the ruler in his book Al-Badr Al-Munir in the Hadith of Al-Sharh Al-Kabeer, and our research included two topics, which we explained in the first topic: The sequels in which the teacher's son Al-Malqin disagreed, and we discussed in the second topic: the followings in which Ibn Al-Malqin agreed to rule.
   This research included important results, th

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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 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
Mon Feb 14 2022
Journal Name
Journal Of Educational And Psychological Researches
The Educational and Psychological Effects of Social Networking websites on Iraqi Society
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The aim of the research is to identify the educational and psychological effects of the positive and negative aspects of using social networking websites. The researcher administered a number of questions to (250) users of different types of social networking websites. He analyzed his research results and obtained a number of results. The research has reached a number of recommendations and suggestion: Regulating the use of social media. Monitoring the parents of the sites used by children in a way that they do not feel they are observers. It is necessary to devote an hour daily to show the importance of real social life for children other than using social media. It is necessary to show the importance of choosing friends who hav

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Publication Date
Sat Oct 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Strategic planning of human resources and its impact on the stages of a career path :A field research in the Ministry of Health
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Abstract

The objective of this research is to analyze the relationship between the strategic planning for human resources and career path, and I have tested Search the Ministry of  Health and some health centers headquarters in the Karkh district, that is applied in sample Consist of (45) Deputy Director, Head of Depts, Departmental Manager, and health center Manager.

Find interested in studying the two subjects are important and vital, at the level of organizations at the present time, namely the strategic planning of human resources and career path. To achieve the objectives of the research was designed Qusestionnair (31) items to collect  Primary data. and collected t

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