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Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-ylkN3] pyridine-kN})metal(II) compounds, metal ¼ Mn, Co and Ni
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The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S = 1; and (iv) for all [M(L1)2Cl2] and [M(L)2Cl2] complexes, with M = Mn, Co and Ni, the cis-cis-trans and the trans-trans-trans isomers, with the pyridyl groups trans to each other, have the lowest energy.

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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Al-nahrain University-science
Synthesis of Polyacrylamides from Derivatives 2-Aminobenzothiazole and also Preparation of Dibutylphthalate as a Plasticizer to Estimate Plasticization Behaviour for Prepared Polymers
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Publication Date
Wed Feb 15 2023
Journal Name
Environmental Technology
Bio-synthesis of TiO<sub>2</sub> using grape leaves extract and its application for photocatalytic degradation of ibuprofen from aqueous solution
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Publication Date
Wed May 29 2019
Journal Name
Journal Of Planner And Development
War disasters and their effects on urban structure
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Many urban and rural areas fall under the impact of disasters, whether natural or industrial, and with increasing complexity in urban areas, with diversity of economic, social and political components, and technological and cognitive development, the effects of disasters and wars have increased with the time, where disasters are affecting all aspects of life, causing great waste of property and lives, also displacement of populations and disruption of economic life, these effects are multiplied if they are not dealt with in sound curricula and scientific strategies.

The research aims to identify the experiences of some countries and their strategies and effective programs in reconstruction after exposure to disasters and wars wit

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Publication Date
Thu Dec 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Assessment of serum levels of monocyte chemoattractant protein 1 (MCP 1) in patients with periodontitis and atherosclerotic cardiovascular disease
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Background: Monocyte chemotactic protein-1 (MCP-1) is a chemokine expressed by inflammatory and endothelial cells. It has a crucial role in initiating, regulating, and mobilizing monocytes to active sites of periodontal inflammation. Its expression is also elevated in response to pro-inflammatory stimuli and tissue injury, both of which are linked to atherosclerotic lesions. Aim of the study: To determine the serum level of MCP-1 in patients with periodontitis and atherosclerotic cardiovascular disease in comparison to healthy control and evaluate the biomarker's correlations with periodontal parameters. methods: This study enrolled 88 subjects, both males and females, ranging in age from 36-66 years old, and divided into four groups: 1<

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Publication Date
Mon Sep 01 2014
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Evaluation of Hydrocarbon Saturation Using Carbon Oxygen (CO) Ratio and Sigma Tool
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The main aim of this study is to evaluate the remaining oil in previously produced zones, locate the water productive zone and look for any bypassed oil behind casing in not previously perforated intervals. Initial water saturation was calculated from digitized open hole logs using a cut-off value of 10% for irreducible water saturation. The integrated analysis of the thermal capture cross section, Sigma and Carbon/oxygen ratio was conducted and summarized under well shut-in and flowing conditions. The logging pass zone run through sandstone Zubair formation at north Rumaila oil field. The zones where both the Sigma and the C/O analysis show high remaining oil saturation similar to the open hole oil saturation, could be good oil zones that

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Publication Date
Tue Sep 30 2014
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Evaluation of Hydrocarbon Saturation Using Carbon Oxygen (CO) Ratio and Sigma Tool
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The main aim of this study is to evaluate the remaining oil in previously produced zones, locate the water productive zone and look for any bypassed oil behind casing in not previously perforated intervals. Initial water saturation was calculated from digitized open hole logs using a cut-off value of 10% for irreducible water saturation. The integrated analysis of the thermal capture cross section, Sigma and Carbon/oxygen ratio was conducted and summarized under well shut-in and flowing conditions. The logging pass zone run through sandstone Zubair formation at north Rumaila oil field. The zones where both the Sigma and the C/O analysis show high remaining oil saturation simila

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Publication Date
Fri Dec 01 2023
Journal Name
Case Studies In Chemical And Environmental Engineering
Removal of copper from a simulated wastewater by electromembrane extraction technique using a novel electrolytic cell provided with a flat polypropylene membrane infused with 1-octanol and DEHP as a carrier
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Publication Date
Thu Dec 01 2011
Journal Name
Iraqi Journal Of Physics
Technological route and characteristics of home - built Ag, Ag/Cu, and Ag/Ni ohmic conductor pastes
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The current research reports the preparation and fabrication of the silver paste conductor which is employed as a soldering material for electro – optical components ohmic interconnections. The prepared paste possesses electrical characteristics identical to the ohmic connectors as its observable from resistance – temperature variation. Moreover, the I – V characteristics obeys Ohm’s law and this dependency was further confirmed by the nearly constant capacitance measurements with voltage and frequency. A noticeable improvement in electrical conductivity, compared to the pure silver paste sample, was noted for samples prepared by mixing predetermined weight ratios of brass and copper. Furthermore, stability of electrical resistan

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Microwave losses of nanostructure Li-Ni ferrites in X-band and Ku-band
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The molar ratio(x) of Li-Ni ferrites in the formula Li0.5-0.5xNixFe2.5-
0.5xO4 was varied in range 0.1-1.0 by hydrothermal process. The
XRD, SEM, and TEM tests were conducted to examine the samples
crystalline phase and to characterize the particles shapes and sizes.
The high purity spinel structure was obtained at med and high x
values. SEM and TEM images showed the existence of different
ferrite particles shapes like nanospheres and nanorods. The
maximum particle size is around (20nm). These size encourage
occurrence of super paramagnetic state. The reflection loss and
insertion loss as microwave losses of Li-Ni ferrite-epoxy composite
of 1mm thickness and mixing ratio 39.4 wt was investigated. The
mini

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