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bsj-4423
A Theoretical Investigation on Chemical Bonding of the Bridged Hydride Triruthenium Cluster: [Ru3 (μ-H)( μ3-κ2-Hamphox-N,N)(CO)9]
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Ruthenium-Ruthenium and Ruthenium–ligand interactions in the triruthenium "[Ru3(μ-H)(μ3-κ2-Hamphox-N,N)(CO)9]" cluster are studied at DFT level of theory. The topological indices are evaluated in term of QTAIM (quantum theory of atoms in molecule). The computed topological parameters are in agreement with related transition metal complexes documented in the research papers. The QTAIM analysis of the bridged core part, i.e., Ru3H, analysis shows that there is no bond path and bond critical point (chemical bonding) between Ru(2) and Ru(3). Nevertheless, a non-negligible delocalization index for this non-bonding interaction is calculated. The interaction in the core Ru3H can be described as a (4centre–4electron) type. For Ru-N (oxazoline ring) bond, the calculated topological data propose a pure σ-bond. The computed topological parameters of oxazoline ligand reveal the presence of slightly some double bond characters within ligand ring.

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Publication Date
Mon Mar 30 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Simulation of Two Phase Flow Mixing Co – Current in T Junction Using Comsol
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The analysis, behavior of two-phase flow incompressible fluid in T-juction is done by using "A Computational Fluid Dynamic (CFD) model" that application division of different in industries. The level set method was based in “Finite Element method”. In our search the behavior of two phase flow (oil and water) was studed. The two-phase flow is taken to simulate by using comsol software 4.3. The multivariable was studying such as velocity distribution, share rate, pressure and the fraction of volume at various times.  The velocity was employed at the inlet (0.2633, 0.1316, 0.0547 and 0.0283 m/s) for water and (0.1316 m/s) for oil, over and above the pressure set at outlet as a boundary condition. It was observed through the program

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Publication Date
Thu Sep 06 2018
Journal Name
Digest Journal Of Nanomaterials And Biostructures
HIGHER PHOTO SENSITIVITY OF Co-Y-OXIDE NANO STRUCTURE SYNTHESIZED BY HYDROTHERMAL METHOD
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In this work, Co-Y-oxide Nano Structure is successfully synthesized via hydrothermal method. The XRD analysis, SEM analysis, optical, electrical and photo sensing properties have been investigated for Co3O4 and Co-Y-oxide thin films. The X-ray diffraction (XRD) analysis reveals that all films are polycrystalline in nature, having cubic structure. The SEM images of thin films clearly indicates that Co3O4 possesses nanosphere like structure and flower like for Co-Y-oxide. The optical properties show that the optical energy gap follows allowed direct electronic transition calculated using Tauc equation and it increases for Co-Y-oxide. The photo sensing properties of thin films are investigated as a function of time at different wavelengths to

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Publication Date
Sat Jun 18 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Development of novel paracetamol/naproxen co-crystals with an improvement in naproxen solubility.
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Co-crystals are new solid forms of drugs that could resolve more than one problem associated with drugs formulations like solubility, stability, bioavailability, mechanical and tableting properties. A preliminary theoretical study for estimating the possible bonding between the co-crystal components (paracetamol and naproxen) was performed using the ChemOffice program. The results revealed a high possibility for bonding between paracetamol and naproxen and indicated the ability of molecular mechanics study to predict the co-crystal design.

       In this work, four different methods were used for the preparation of three different ratios 1:1, 2:1, and 1:2 of paracetamol:naproxen co-crystals. The four

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Land Uses temporary agricultural in the province of Maysan and its relationship to soil salinity and its chemical
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The research aims to learn spatial disparities tracts of agricultural crops in the
province of Maysan and their relationship (the salinity of the soil and the degree of chemical
interaction (PH)) The research is divided into an introduction and three Investigation eat first
section spatial disparities agricultural crops (cereals, vegetables, legumes and forage). The
comparison between the years of production in the province where the province has seen
varied spatial by hand and taking second section degrees of soil salinity and its impact on
agriculture, as well as the chemical reaction (PH) and its impact on agriculture The third
section has been used three technical techniques first linkage and the second simple an

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Publication Date
Fri Mar 01 2024
Journal Name
Physical Chemistry Research
Exploring the Potential of Quantum Chemical Calculations for Synthesized Quinazoline Derivatives as Superior Corrosion Inhibitors in Acidic Environment
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Hydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), soft

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Publication Date
Thu Jan 01 2015
Journal Name
Euphrates Journal Of Agricultural Science 7 (4)‏
Recognize the Sex of date palm Using Randomly Amplified Polymorphic DNA (RAPD) and some Traditional and Chemical Methods‏
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Publication Date
Fri Apr 26 2024
Journal Name
Annals Of The Romanian Society For Cell Biology
The response of cauliflower growth and yield to organic and chemical fertilizers application and spraying with salicylic acid
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Publication Date
Tue Jan 20 2026
Journal Name
Al–bahith Al–a'alami
The Impact of Means of Communication on Electoral Behavior and its Relationship to the Political Disparity of the Family (A Field Study of an Audience of the University of Baghdad’s Students)
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Iraq has seen many changes at the social, economic and political levels. This led to cause many shifts in the structure of its society and imposed great challenges reflected in the behavior and awareness of that society in general and youth in particular.

Those changes made the Iraqi society undergoing the transformation of value and culture aspects formed a political awareness that caused cultural and political diversity within the family and society. A greater openness to the outside world caused by the communication revolution, as the world has witnessed during the past two decades, has helped in making that change. Iraq had its share of media and political openness, which were included after the US occupation in 2003. As a re

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Publication Date
Wed Jan 01 2020
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees20
Theoretical estimation of the trapping reaction rate for deuteron-deuteron fusion in nickel metal using Bose-Einstein condensates phenomena
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A mathematical model has been introduced to investigate the effect of nuclear reaction constant ( A ), probability of the BEC ground state occupation Ω i, nD is the number density of deuteron (d) and the overall number of nuclei ND on the total nuclear d-d fusion rate (R). Under steady-state of the condensates of Bose-Einstein, the postulate of quantum theory and Bose-Einstein theory were applied to evaluate the total nuclear (d-d) fusion rate trapping in Nickel-metal The total nuclear fusion rate trapping predicts a strong relationship between astrophysical S-factor and masses of Nickel. The reaction rate trapping model was tested on three reaction d(d,p)T, d(d, n)3He and d(d, 4He)Q = 23.8MeV respectively. The reaction rate has described

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Publication Date
Sat Dec 01 2012
Journal Name
Iraqi Journal Of Physics
Theoretical study of matter density distribution and elastic electron scattering form factors for the neutron-rich 22C exotic nucleus
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The ground state proton, neutron, and matter density distributions and corresponding root-mean-square radii (rms) of the unstable neutron-rich
22C exotic nucleus are investigated by two-frequency shell model (TFSM) approach. The single-particle wave functions of harmonic-oscillator (HO)
potential are used with two oscillator parameters bcore and bhalo. According to this model, the core nucleons of 20C are assumed to move in the model
space of spsdpf. Shell model calculations are performed with (0+2)hw truncations using Warburton-Brown psd-shell (WBP) interaction. The outer (halo) two neutrons in 22C are assumed to move in HASP (H. Hasper) model space (2s1/2, 1d3/2, 2p3/2, and 1f7/2 orbits) using the HASP interaction. The halo st

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