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.
Multilevel models are among the most important models widely used in the application and analysis of data that are characterized by the fact that observations take a hierarchical form, In our research we examined the multilevel logistic regression model (intercept random and slope random model) , here the importance of the research highlights that the usual regression models calculate the total variance of the model and its inability to read variance and variations between levels ,however in the case of multi-level regression models, the calculation of the total variance is inaccurate and therefore these models calculate the variations for each level of the model, Where the research aims to estimate the parameters of this m
... Show MoreThis research discusses one of the most important means of reducing corruption in public sector companies and government departments, a relationship of cooperation and coordination between the external auditor and internal auditor, in the light of ISA (610), the recommendations of the International Organization of Supreme Audit Institutions (INTOSAI) and the National Strategy to combat corruption. The research was based on two assumptions: the first was weak relationship of cooperation and coordination between the external auditor and internal auditor leads to weakne
... Show MoreA new ligand [4-Methoxy -N-(pyrimidine-2-ylcarbamothioyl) benzamide] (MPB) was synthesized by reactioniofi(4-Methoxyibenzoyliisothiocyanate)withi(2-aminopyri-midine). The Ligand was characterized by elemental micro analysis (C.H.N.S),(FT-IR) (UV- Vis) and (1Hi,13CNMR)spectra. Some transition metals complexes of this ligand were prepared and characterized by (FT-IR, UV-Vis) spectra conductivity measurements magnetic susceptibility and atomic absorption. From the obtained results the molecular formula of all complexes was suggested to be [M(MPB)2Cl2] (M+2i=Cu, Mn, Co ,Ni ,Zn ,Cd and Hg),the proposed geometrical structure for all complexes was an octahedral.
An antibacterial and antifungal piperonal-derived compound and its Rh(III), Pd(II), Pt(IV), and Cd(II) metal complexes were synthesized and characterized by spectroscopic methods, conductivity, metal analyses and magnetic moment measurements. The nature of the complexes formed in ethanolic solution was studied following the molar ratio method. From the spectral studies, octahedral geometry was suggested for rhodium (III) and platinum (IV) complexes, while a square planer structure was suggested for palladium (II) complex and a tetrahedral geometry for cadmium (II) complex. Structural geometries of these compounds were also suggested in gas phase by using hyperchem-8 program for the molecular mechanics and semi-empirical calculations.
... Show MoreThe crystal structures of a new polymorph and seven new derivatives of 2-(1-phenyl-1H-1,2,3-triazol-4-yl)pyridine have been characterized and examined along with three structures from the literature to identify trends in their intermolecular contact patterns and packing arrangements in order to develop an insight into the crystallization behaviour of this class of compound. Seven unique C-H...X contacts were identified in the structures and three of these are present in four or more structures, indicating that these are reliable supramolecular synthons. Analysis of the packing arrangements of the molecules using XPac identified two closely related supramolecular constructs that are present in eight of the 11 structures; in all cases, the st
... Show MoreInstruments for the measurements of radon, thoron and its decay
products in air are based mostly on the detection of alpha particles.
The health hazards of radon on general public are well known. In
order to understand the level and distribution of 222Rn concentrations
indoor in Al-Fallujah City; new technique was used, this technique
was three radon–thoron mixed field dosimeters is made up of a twin
chamber cylindrical system and three LR-115 type II detectors were
employed. The aim of this work was to measurement radon gas using
SSNTD technique door in in Al-Fallujah City, and estimation of
excess in cancer due to increment in radon gas. Results for samples
which are collected from January to
In this research, the effects of both current and argon gas pressure on the bending properties of welded joints were studied. Using the possible ranges of welding gas pressures and currents, Tungsten inert gas welding (TIG) of stainless steel (304) sheet was used to obtain their influence on the maximum bending force of the (TIG) welded joints. Design of experiment (DOE) ‘version 10' was used to determine the design matrix of experiments depending on the used levels of the input factors. Response surface methodology (RSM) technique was used to obtain an empirical mathematical model for the maximum bending force as a function of welding parameters (Current and Argon gas pressure). Also, the analysis of variance (ANOVA) was used to verif
... Show MoreThe contribution rate of tax revenues in the federal budget is very small compared to the rate of contribution of oil revenues and this leads to negative repercussions on the Iraqi economy and the budget becomes a prisoner of high and low oil prices, and this is a problem that needs to be studied to know the extent of the impact of economic and political decisions on the size of tax revenue and The research goal is determined in studying the effect of amending the Unified Law No (26) of 2019 on the size of annual tax revenues . &
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