Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.
Tetradentate complexes type [M (HL) 2] were prepared from the reaction of 2-hydroxy -1, 2-diphynel-ethanone oxime [H2L] and KOH with ( Mn II, Fe II, Co II, Ni II , Cu II and Hg II ), in methanol with (2:1) metal: ligand ratio. The general formula for Cu II and Mn II complexes are [M (HL) 2 Cl.H2O] K, for Co II [Co (HL) 2. H2O] and [M (HL) 2] for the rest of complexes. All compounds were characterised by spectroscopic methods, I.R, U.V-Vis, H.P.L.C, atomic absorption and conductivity measurements chloride content. From the data of these measurements, the proposed molecular structures for Fe II and Hg II complexes are tetrahedrals, while Mn II and Cu II complexes are octahedrals, Ni II complex adopting
... Show MoreTetradentate complexes type [M (HL) 2] were prepared from the reaction of 2-hydroxy -1, 2-diphynel-ethanone oxime [H2L] and KOH with ( Mn II, Fe II, Co II, Ni II , Cu II and Hg II ), in methanol with (2:1) metal: ligand ratio. The general formula for Cu II and Mn II complexes are [M (HL) 2 Cl.H2O] K, for Co II [Co (HL) 2. H2O] and [M (HL) 2] for the rest of complexes. All compounds were characterised by spectroscopic methods, I.R, U.V-Vis, H.P.L.C, atomic absorption and conductivity measurements chloride content. From the data of these measurements, the proposed molecular structures for Fe II and Hg II complexes are tetrahedrals, while Mn II and Cu II complexes are octahedrals, Ni II complex adopting square planar structure and the complex
... Show MoreNew bidentate Schiff base ligand (L) namely [(Z)-3-(2-oxoindolin-3ylildeneamino)benzoic acid] type (NO) was prepared via condensation of isatin and 3-amino benzoic acid in ethanol as a solvent in existence of drops of (glac. CH3COOH). The new ligand (L) was characterized base on elemental microanalysis, FT-IR, UV-Vis, 1H-NMR spectra along with melting point. Ligand complexes in general formula [M(L)2Cl2]. H2O, where: MII = Co, Cu, Cd, and Hg; L= C15H10 N2O3 were synthesized and identified by FT-IR, UV-Vis, 1H-NMR (for Cd complex only) spectra, atomic absorption, chloride content along with molar conductivity and magnetic susceptibility. It was found that the ligand behaves as bidentate on complexation via (N) atom of imine group an
... Show MoreThis study aimed to analyze and measure the relationship between oil revenues and financial sustainability in Iraq, the study used the stylistic approach inductive and deductive approach. Accompanied by the use of quantitative and analytical style, which was based on two variables oil revenues and net general budget on annual data covered the period (1990-2013). Among the most important findings of the study contain the time-series variables study on the root of the unit and is not stable in the general level, and become stable after the use of mathematical processors to gain access to a stable by taking the first difference of natural Ogartm of the series. The way (Johnson) to a long-term relationship between oil revenues and ne
... Show MoreABSTRACT
The research aim is to determine the relation between governmental consumption expenditure (GCE) & GDP in Iraq for the period 1981-2006.
The research has determined the scale of optimization for (GCE) & try to know the extent productivity of this expenditure and using the long run &short run model to test .The results clarify the following
1-The marginal productivity for the (GCE) is positive so it is productive.
2-The (GCE) in Iraq is too high because the marginal productivity for the expenditure less than 1.
3- The (GCE) percentage to GNP is
... Show MoreThe common history of Latin America countries may contribute significantly to determine the initial beginnings of these States since the current borders are a reflection and drawing of the borders of Antarctica according to the divisions determined by the behavior of the Portuguese and Spanish colonialism as well as what the Pope originally called for in order to divide property between Spain and Portugal. A later change took place especially after the independence in the first quarter of the 19th century for the majority of those States which is something that imposed special consideration in the analysis and description of each of these States. There are constants and variables in this case where all the States share constants, while t
... Show MoreA newly developed analytical method characterized by its speed and sensitivity for the determination of metoclopramide hydrochloride (MCP-HCl) in pure and pharmaceutical preparations via absorbance measurement by Ayah 6SX1-T-2D Solar cell-CFI Analyser. The method is based on the oxidation of the drug with Ce(IV)sulfate in acidic medium to form a red color species which determined using homemade Ayah 6SX1-T-2D Solar cell . Chemical and physical parameters were studied and optimized. The calibration graph was linear in the range of 0.05- 16 mMol.LP-1Pwith correlation coefficient r = 0.9855. The limit of detection(S/N = 3) 0.332 μg/sample from the step wise dilution for the minimum concentration in the linear dynamic ranged of the calibrat
... Show MoreThis study aimed new indications that may clarify the relationships between the total and standard lengths, and the length of the otolith, as well as the thickness and weight of these bones compared to the body weights of two different species of invasive fish in the Iraqi aquatic environment, the common carp
Radiological assessment due to existing of natural occurring radioactive materials
(NORM) in South Rumaila oil field was achieved in this study. Different samples
including soil, sludge, scale, oil, and water were collected from different stages of
oil and gas production in Markazia Degassing Station (SDS) in South Rumaila oil
field. Radioactivity of Ra-226, Th-232 and K-40 were measured using gamma
spectrometry system based on HPGe detector with efficiency of 30%. The results
show that some locations within SDS are contaminated with NORM. The activity of
Ra-226, Th-232 and K-40 range between 18.4 to 312.8, 9.4 to 140.8 and 66.4 to
800.8 (Bq/kg) respectively. The places to be more contaminated among the other
p
A method was developed that offers a rapid, simple and accurate technique for the determination of chlorophenols at trace levels in aqueous samples with very limited volumes of organic solvents. These compounds were acetylated, then preliminarily extracted with n-hexane. The enriched chlorophenols were directly analyzed using gas chromatography with an electron-capture detector. The detection limits were in the range of 0.001–0.005 mg/L, except for 2-chlorophenol, which was always above 0.013 mg/L. Relative standard deviation for the spiked water samples ranged from 2.2 to 6.1%, while relative recoveries were in the range of 67.1 to 101.3%.