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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

  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
Mon Jul 01 2013
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Validity of serum Toll-like receptor-2 (TLR-2) in women with breast tumor

Background: Toll-like receptor -2 (TLR-2)play important roles in tumor biology; by activation and promotion of tumor cell proliferation, resistance to apoptosis andalso, enhancement of tumor cell invasion and metastasis by regulating metalloproteinase and integrin’s.As toll-like receptors are widely expressed on tumor cells and participatein the initiation and progression of cancer, they may thus serve an important target and have an effective perspective on breast cancer treatment.
Objectives:The aims of the present study was to determine the levels of TLR-2 in the sera of healthy people and patients with benign and malignant breast tumors and also to investigate the validity of using TLR-2 as specific diagnostic markers of breast

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Publication Date
Tue Jun 01 2021
Journal Name
Baghdad Science Journal
Cobalt Effect on the Growth of Cadmium Oxide Nanostructure Prepared by Spray Pyrolysis Technique

Spray pyrolysis technique (SPT) is employed to synthesize cadmium oxide nanostructure with 3% and 5% Cobalt concentrations. Films are deposited on a glass substrate at 350 ᵒC with 150 nm thickness. The XRD analysis revealed a polycrystalline nature with cubic structure and (111) preferred orientation. Structural parameters represent lattice spacing, crystallite size, lattice parameter and dislocation density. Homogeneous surfaces and regular distribution of atoms were showed by atomic force microscope (AFM) with 1.03 nm average roughness and 1.22 nm root mean square roughness. Optical properties illustrated a high transmittance more than 85% in the range of visible spectrum and decreased with Co concentration increasing. The absorption

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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

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

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
Mon Oct 25 2021
Journal Name
Iraqi Journal Of Science
Estimation of the Efficiency of Corrosion Inhibition by Zn-Dithiocarbamate Complexes: a Theoretical Study

    Seven Zn-dithiocarbamate complexes were suggested as corrosion inhibitors. Density functional theory (DFT) was used to predict the ability of inhibition. Room temperature conditions were applied to suggest the optimization of complexes, physical properties, and corrosion parameters. In addition, the HOMO, LUMO, dipole moment, energy gap, and other parameters were used to compare the inhibitors efficiency. Gaussian 09 software with LanL2DZ basis set was used. Total electron density (TED) and electrostatic surface potential (ESP) were utilized to show the sites of adsorption according to electron density.

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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

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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Publication Date
Sun Dec 01 2013
Journal Name
Journal Of International Academic Research For Multidisciplinary
SYNTHESIS AND LIQUID CRYSTALLINE BEHAVIOUR OF NEW SERIES CONTAINING 1, 3-OXAZEPINE AND 1, 3-THIAZOLE RINGS

The synthesis and properties of two new series of compounds having 1,3-Oxazepineand 1,3-thiazole rings connected through azo linkage are reported. These compounds weresynthesized by the reaction of phthalic anhydride with Schiff bases. The molecular structuresof these compounds were verified by elemental analysis, FTIR and 1HNMR spectroscopy.The mesomorphic behaviors of these compounds were studied by optical polarizedmicroscopy (OPM) and differential scanning calorimetry (DSC). All compounds of the twoseries show liquid crystalline properties. The influence of the central oxazepine and thiazolerings and the terminal substituents on the type and temperature range of the mesomorphousproperties of these compounds has been elucidated

Publication Date
Wed Nov 14 2018
Journal Name
Fiber And Integrated Optics
Design Investigation of 2 × 2 Mach–Zehnder Optical Switch Based on a Metal–Polymer–Silicon Hybrid Plasmonic Waveguide

In this paper, a miniaturized 2 × 2 electro-optic plasmonic Mach– Zehnder switch (MZS) based on metal–polymer–silicon hybrid waveguide is presented. Adiabatic tapers are designed to couple the light between the plasmonic phase shifter, implemented in each of the MZS arms, and the 3-dB input/output directional couplers. For 6 µm-long hybrid plasmonic waveguide supported by JRD1 polymer (r33= 390 pm/V), a π-phase shift voltage of 2 V is obtained. The switch is designed for 1550 nm operation wavelength using COMSOL software and characterizes by 2.3 dB insertion loss, 9.9 fJ/bit power consumption, and 640 GHz operation bandwidth

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Publication Date
Sun Dec 31 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study the Effect of Using Microwave Radiation and H-Donors on Improving Heavy Oil

The present research has investigated the effect of microwave energy on improving the flow properties of heavy crude oil. The fragmentation of crude oil molecules was carried out with and without using 1 and 10 wt. % concentration of various types of H-donors like tetralin, cyclohexane, and naphtha.  Microwave power of 320, 385, and 540 W and radiation time 1-9 min, and temperature were studied. The kinematic viscosity and asphaltene content were measured for evaluation the improving of heavy crude oil.

   Results show that viscosity of crude oil decreased with increase H-donor concentration, a maximum percentage of viscosity reduction was10.63 % for tetralin at 6 min radiation time, while 8.67%, and 7.34% for cycl

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Publication Date
Tue Aug 01 2023
Journal Name
Journal Of Engineering
Comparative Analysis of H2 and H∞ Robust Control Design Approaches for Dynamic Control Systems

This paper discusses using H2 and H∞ robust control approaches for designing control systems. These approaches are applied to elementary control system designs, and their respective implementation and pros and cons are introduced. The H∞ control synthesis mainly enforces closed-loop stability, covering some physical constraints and limitations. While noise rejection and disturbance attenuation are more naturally expressed in performance optimization, which can represent the H2 control synthesis problem. The paper also applies these two methodologies to multi-plant systems to study the stability and performance of the designed controllers. Simulation results show that the H2 controller tracks a desirable cl

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