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jih-1450
Theoretical Spectroscopic Study for Some Diatomic Molecules
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      In this work, four electronic states ( ,   , and   ) of some diatomic molecules (InF and InCl) was studied by TD-DFT with energy represented by the exchange-correlation energy. The SAOP/ATZP model was applied here to determine all parameters (re, Be, De, , , Te , and were determined to creation reliable values for electron spectroscopy. Also, another set of this calculation has been used represented by two theoretical models: ATZP and et-QZ3P-xD model. Therefore these theoretical models for (   and   , and   ) of the molecules have been compared with many values, theoretical and experimental values,  and appear convergence in values with simple error %. Our results showed that the TD-DFT with basis set in the present work is important for the estimation of spectroscopic parameters and constants for our molecules and the ATZP model is very close to et-QZ3P-xD model in all electronic states for InF and InCl molecules except some of the constants such as (Be).

 

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Synthesis, structural study, antimicrobial activity and theoretical treatment of Cr(III), Ni(II), Pt(IV) and Zn(II) complexes with 2-hydroxy-4-Nitro phenyl piperonalidene
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The complexes of the 2-hydroxy-4-Nitro phenyl piperonalidene with metal ions Cr(III), Ni(II), Pt(IV) and Zn(II) were prepared in ethanolic solution. These complexes were characterized by spectroscopic methods, conductivity, metal analyses and magnetic moment measurements. The nature of the complexes formed in ethanolic solution was study following the molar ratio method. From the spectral studies, monomer structures proposed for the nickel (II) and Zinc (II) complexes while dimeric structures for the chromium (III) and platinum (IV) were proposed. Octahedral geometry was suggested for all prepared complexes except zinc (II) has tetrahedral geometry, Structural geometries of these compounds were also suggested in gas phase by using

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Publication Date
Thu May 28 2020
Journal Name
Iraqi Journal Of Science
Theoretical Investigation on Reaction Pathway, Biological Activity, Toxicity and NLO Properties of Diclofenac Drug and Its Ionic Carriers
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The present study included the use of the approximate semi-experimental method, the time-independent density function theory (unrestricted), the time-dependent density function theory, and Hartree-Fock method to calculate the reaction pathway of the anti-inflammatory drug diclofenac with its common ionic carriers (sodium and potassium). The basis sets used were STO-3G, 3-21G, 6-31G, and 6-311G. The drug was studied with two new proposed carrier ions (lithium and calcium) which were compared with common carriers. The calculations included the optimized geometrical structure and some physical properties such as standard heat of formation, dipole moment, total energies, and analytical spectra of IR, UV-VIS and 1H NMR. The biologi

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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
Study mass parabola and most stable isobar from some isobaric nuclides
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his study aims to determine most stable isobar from some isobaric elements with mass number (A= 50-65 & 180-195). This aim achieved by, firstly: plot mass parabolas for these isobaric family, second: calculated the atomic number for most stable isobar (ZA) value. To plot the mass parabola, the binding energy (B.E) calculated from semi empirical formula for these isobars. The mass number (A) plotted as a function to the (ZA) for each range; we get a linear relationship between them. An empirical formula for the most stable isobar has been developed from this linear dependence. From the results, we can see that mass parabolas for isobaric elements with odd mass number (A) are different from the mass parabolas of even mass number (A) isobars,

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Publication Date
Mon Aug 08 2022
Journal Name
Indian Ecological Society
Study the Epidermis features of Some Iraqi Veronica L. Species (Plantaginaceae)
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Publication Date
Wed Dec 20 2006
Journal Name
Al-nahrain Journal Of Science
perparation and Comparison Study of Some New bis (Arylimido) Triruthenum Complexes‏
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A comparison study was made for the reaction of triruthenium carbonyl Ru3(CO)12 with azoarene ArN=NAr . This reaction was monitored in two kinds of solvents , toluene , and n- octane , which yielded new triruthenium carbonyl complex Ru3(μ3-NAr)2(CO)9 . The reactions of azoarenes ArN=NAr with Ru3(CO)12 formed the following trinuclear compound of Ru3((μ3- NAr)2(CO)9 (Ar-C6H4Br-4) in law yield . In addition , to new isomers species of mononuclear cyclometallated of Ru(BrC6H4N-NC6H4NBr-4)2(CO)2 in different percentages . The mechanism of the reaction domenstrates that the formation of trinuclear bis arylimido complexes , and ortho metallated was , the result of cleavage of nitrogen –nitrogen bond . Monitoring this gave evidence that the rea

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Publication Date
Sun Apr 23 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Preparation And Study Of Some Electrical Properties Of Mn-Ni Fe2O4
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 In this study, Mn-Ni Ferrite was prepared by using two composites of manganese ferrite ( MnFe2o4 )  and Nicle Ferrite ( NiFe2O4) tested by X-Ray diffraction (XRD) method. The dielectric constant (𝜀̅) and the dielectric loss tangent (𝑡𝑎𝑛 𝛿) were studied for the ferrite system prepared at different frequencies (100, 200… and 5000 kHz). It was found that the values of (𝜀̅) and (𝑡𝑎𝑛 𝛿) decrease with the  increase of frequencies.

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Publication Date
Fri Oct 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
New Metronidazole Derivative and Some of its Complexes with Antibiofilm Study
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Synthesis of a new ligand, namely [bis(2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl) hydrogen borate] (BIB), utilizing the reaction of metronidazole with boric acid in a (2:1) mole ratio The metal complexes were synthesized utilizing the reaction of (NiCl2.6H2O and CuCl2 .2H2O) with (BIB) ligand in a 2:1 (L:M) mole ratio. All synthesized compounds were characterized utilizing spectroscopic techniques such as infrared (FTIR), nuclear magnetic resonance of protons(1H NMR), ultra violet and visible radiation (UV-Vis), thermal analysis (TG), atomic absorption (A.A.S.), micro elemental analysis (C.H.N.S.), melting point (m.p.), magnetic susceptibility, molar conductivity, and chlor

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Publication Date
Sun Jun 06 2010
Journal Name
Baghdad Science Journal
Study of pollution by heavy elements in some parts of Baghdad
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The objective of the present work is to measuring the concentration of heavy elements (Pb, Cd, Zn, As) in Baghdad's soil city and indication to the probable sources of pollution as well as comparing the concentration of heavy elements with local and international ranges. The Sampling and analyzing conducted in the present work included ( 15 ) Samples from Baghdad city ( three samples for each location ).The rates of heavy elements in soil samples were as following:. Pb ( 67.5 ) ppm, Cd ( 4.11 ) ppm , Zn ( 77.9 ) ppm , As ( 4.64 ) ppm. According to the results, we find increasing in the concentrations of the heavy elements ( Pb, Cd, Zn ) in soils and decreasing in ( As ).We conclude that the main reason behind the in

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Publication Date
Fri Jul 28 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Study of Some Biochemical Parameters in Iraqi Male Children with Thalassemia
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Thalassemia is a term that refers to a group of genetic disorders characterized by a defect in the synthesis of hemoglobin. It is sometimes called Mediterranean anemia. Many biochemical changes in the blood accompany this disease. In this research, some biochemical parameters were measured in thalassemic patients and compared with healthy control group. These parameters include serum Iron, ferritin, TIBC, hemoglobin, uric acid, albumin, calcium, transferrin, and transferrin saturation percentage.  The results of the research showed that there is a significant increase (P<0.05)  in serum iron and ferritin in thalassemic patients group in comparison with healthy control group. A significant decrease (P<0.05) in serum uric a

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Publication Date
Sat Jan 30 2016
Journal Name
Ibn Al-haitham J. For Pure & Appl. Sci.
Study of Some Structural and Optical Properties of AgAlSe2 Thin Films
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The structural properties of ternary chalcopyrite AgAlSe2 compound alloys and thin films that prepared by the thermal evaporation method at room temperature on glass substrate with a deposition rate (5±0.1) nm s-1 for different values of thickness (250,500 and 750±20) nm, have been studied, using X-ray diffraction technology. As well as, the optical properties of the prepared films have been investigated. The structural investigated shows that the alloy has polycrystalline structure of tetragonal type with preferential orientation (112), while the films have amorphous structure. Optical measurement shows that AgAlSe2 films have high absorption in the range of wavelength (350-700 nm). The optical energy gap for allowed direct transition we

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