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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 Dec 01 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Pryparation, characterization and biological activity of new derivatives of 2-biphenyl-3-aminomethylimidazo(1,2-a)pyrimidine
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New Fourteen compounds were synthesized in four steps. The first step included synthesis of 2-biphenyl fused ring of imidazo(1,2- a)pyrimidine from the reaction of 2-aminopyrimidine and biphenyl phenacyl bromide . The second step was introduced aldehyde group from the reaction of 2-biphenyl fused rings of imidazo(1,2-a)pyrimidine with POCl3 in presence of DMF and CHCl3. 3-Carbaladehyde derivatives of fused imidazo/pyrimidine was reacted with different aromatic amines to afford new Schiff bases. These new 3- imines derivatives was reduced by using sodiumborohydride to yield another new 3-aminomethyl-2-biphenyl imidazo (1,2-a)pyrimidine derivatives in moderate yield .Some new prepared compounds were identified by melting point, FT- IR , 13C-

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Publication Date
Mon Jan 08 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Pryparation, characterization and biological activity of new derivatives of 2-biphenyl-3-aminomethylimidazo(1,2-a)pyrimidine
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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Bi-Distance Approach to Determine the Topological Invariants of Silicon Carbide
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          The use of silicon carbide is increasing significantly in the fields of research and technology. Topological indices enable data gathering on algebraic graphs and provide a mathematical framework for analyzing the chemical structural characteristics. In this paper, well-known degree-based topological indices are used to analyze the chemical structures of silicon carbides. To evaluate the features of various chemical or non-chemical networks, a variety of topological indices are defined. In this paper, a new concept related to the degree of the graph called "bi-distance" is introduced, which is used to calculate all the additive as well as multiplicative degree-based indices for the isomer of silicon carbide, Si2

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Publication Date
Thu Jul 02 2009
Journal Name
Journal Of Educational And Psychological Researches
A study and Evaluation of some of the variables in the Stubborn Child behavior in eating his food Between the ages of 3 to 6 years
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The child realize that the meals time provide golden opportunities to get the attention the child needs. However, many difficulties that may appear about eating food can be avoided, if the family used the right way in dealing with this problem. The study aims, in this case, at searching for the reasons that lies behind the child's obstinacy in eating his food and the attempt to study some variables that is related to the research topic.

The results are summed up as follows:

 

  • The number of the sample children is 3 of both sexes between the ages of 3 to 6 years

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Publication Date
Thu Jun 01 2017
Journal Name
Nuclear Physics A
Alpha-cluster preformation factor within cluster-formation model for odd-A and odd–odd heavy nuclei
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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and Theoretical Study of 4-(2-methyl-4-oxoquinazoline-3(4H)-yl) Benzoic acid with Some Transition Metal Ions
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New complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan

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Publication Date
Thu Mar 01 2018
Journal Name
International Journal Of Science And Nature
EXPERIMENTAL AND THEORETICAL STUDY OF 3-BENZYL -2- MERCAPTOQUINOIZOLINE-4(3H)-ONE (BMQ) AS AN INHIBITOR OF CARBON STEEL CORROSION IN ACIDIC MEDIA
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The inhibition of 3-Benzyl -2-mercaptoquinoizoline -4 (3H)-one (BMQ) on the corrosion of carbon steel in 0.5 M HCl studied by potentionstat polarization methods at 303–333 K. Results obtained show that BMQ act as inhibitor for carbon steel in HCl solution. The inhibition efficiency increase with increase in BMQ concentration. Activation parameters and Gibbs free energy for the adsorption process using Statistical Physics calculated and discussed. Quantum chemical calculations using DFT at the B3LYP/6-31G level of theory were used to calculate some electronic properties of the molecule to verify any correlation between the inhibitive effect and molecular structure of BMQ. The quantum calculations were proceeded to get data around correlati

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Publication Date
Sun Jan 01 2023
Journal Name
Aip Conference Proceedings
⊕ μ*–essential – Supplemented
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Publication Date
Tue Jul 01 2025
Journal Name
Russian Journal Of Physical Chemistry A
Electrochemical and Theoretical Study of the Corrosion Inhibition of Carbon Steel Using 3-Allyl-2-mercaptoquinazolin-4(3H)-one in an Acidic Environment
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This study investigates the corrosion inhibition performance of a newly synthesized quinazolinone derivative, AMQ, on mild steel in a hydrochloric acid medium. The inhibition efficiency was evaluated using potentiodynamic polarization at varying inhibitor concentrations (100–250 ppm) and temperatures (303– 333 K). The results showed that AMQ exhibited effective corrosion inhibition, with the highest efficiency of 74% observed at 250 ppm and 323 K. Density Functional Theory (DFT) calculations were conducted to study the electronic properties of AMQ and its adsorption behavior. The thermodynamic parameters, including activation energy, enthalpy, and Gibbs free energy, were calculated, indicating spontaneous adsorption of AMQ onto the meta

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Publication Date
Sun Dec 01 2013
Journal Name
Baghdad Science Journal
Theoretical Study of Charge Transfer in Styryl Thiazilo Quinoxaline Dyes STQ-1, STQ-2,and STQ-3 in Organic Media System
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Charge transfer in styryl dyes STQ-1, STQ-2,and STQ-3 with organic media system has been studied theoretically depending on the Franck- Condon rule and continuum dielectric model . The reorientation energies (eV) were evaluated theoretically depending on dipole momentum, dielectric constant , and refrective index n. The rate constant of charge transfer has been calculated depending on the reorientation energy (eV) ,effective free energy , potential height barrier , and coupling coefficient . A matlap program has been written to calculated the rate constant of charge transfer and other parameter. The results of calculations show that STQ-2 dye is more reaction for charge transfer compare with STQ-1 and STQ-3 dyes

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