This work revealed the spherical aromaticity of some inorganic E4 cages and their protonated E4H+ ions (E=N, P, As, Sb, and Bi). For this purpose, we employed several evaluations like (0D-1D) nucleus independent chemical shift (NICS), multidimensional (2D-3D) off-nucleus isotropic shielding σiso(r), and natural bond orbital (NBO) analysis. The magnetic calculations involved gauge-including atomic orbitals (GIAO) with two density functionals B3LYP and WB97XD, and basis sets of Jorge-ATZP, 6-311+G(d,p), and Lanl2DZp. The Jorge-ATZP basis set showed the best consistency. Our findings disclosed non-classical aromatic characters in the above molecules, which decreased from N to Bi cages. Also, the results showed more aromaticity in E4 than E4H+. The NBO analysis attributed the aromaticity in the above molecules to the residual density of the overlapping σ-bonding orbitals. So, the aromaticity in these molecules is unlike the classical aromaticity that is associated with electron delocalization. Scanning 1D σiso(r) variation along E−E bonds indicated a lowering in the shielding trend from N to Bi cages. The 3D results showed a similar decrease in the relative volumetric diffusion of the magnetic activity, whereas the volumetric ratio of V1ppm/V2ppm is almost constant for all the E4 cages.
Physical and chemical adsorption analyses were carried out by nitrogen gas using ASTM apparatus at 77 K and hydrogen gas using volumetric apparatus at room temperature, respectively. These analyses were used to determine the effect of coke deposition and poisoning metal on surface area, pore size distribution, and metal surface area of fresh and spent hydrodesulphurization catalyst Co-Mo\Al2O3 . Samples of catalyst (fresh and spent) used in this study are taken from AL-Dura refinery. The results of physical adsorption shows that surface area of spent catalyst reduced to third compare with fresh catalyst and these catalysts exhibit behavior of type four according to BET classification ,so, the pores of these samples are cylindrical, an
... Show MorePhysical and chemical adsorption analyses were carried out by nitrogen gas using ASTM apparatus at 77 K
and hydrogen gas using volumetric apparatus at room temperature respectively. These analyses were used for
determination the effect of coke deposition and poisoning metal on surface area, pore size distribution and
metal surface area of fresh and spent hydrodesulphurization catalyst Co-Mo\Al2O3 .
Samples of catalyst (fresh and spent) used in this study are taken from AL-Dura refinery.
The results of physical adsorption shows that surface area of spent catalyst reduced to third compare with
fresh catalyst and these catalysts exhibit behavior of type four according to BET classification ,so, the pores
of these sample
Magnetosphere is a region of space surrounding Earth magnetic field, the formation of magnetosphere depends on many parameters such as; surface magnetic field of the planet, an ionized plasma stream (solar wind) and the ionization of the planetary upper atmosphere (ionosphere). The main objective of this research is to find the behavior of Earth's magnetosphere radius (Rmp) with respect to the effect of solar wind kinetic energy density (Usw), Earth surface magnetic field (Bo), and the electron density (Ne) of Earth's ionosphere for three years 2016, 2017 and 2018. Also the study provides the effect of solar activity for the same period during strong geomagnetic storms on the behavior of Rmp. F
... Show MoreNumerous integral and local electron density’s topological parameters of significant metal-metal and metal-ligand bonding interactions in a trinuclear tetrahydrido cluster [(Cp* Ir) (Cp Ru)2 (μ3-H) (μ-H)3]1 (Cp = η5 -C5Me5), (Cp* = η5 -C5Me4Et) were calculated and interpreted by using the quantum theory of atoms in molecules (QTAIM). The properties of bond critical points such as the delocalization indices δ (A, B), the electron density ρ(r), the local kinetic energy density G(r), the Laplacian of the electron density ∇2ρ(r), the local energy density
... Show MoreThe polyaniline powder was chemically manufactured by direct oxidation of aniline. The resulting polymer was characterized by the results of optical, measurements by (FT-IR) spectroscopy, we have detected some of the absorption peaks located at 3498, 2858 cm-1, which correspond N-H vibrations, and C-H expansion of the aromatic ring respectively as well as stretching vibrations of quinoid ring have been observed. Structural properties, such as the surface topography using an atomic force microscope (AFM), and Surface composition by (SEM) have been studied. The structure of some pellets of polyaniline powder have been examined by using analytical X-ray diffraction technique, the pattern of obse
... Show MoreObjective: Evaluation the national standards for exposure to chemical materials and dusts in The State
Company for Drugs Industry in Samarra.
Methodology: A descriptive evaluation design is employed through the present study from 25th May 2011
to 30th November 2011 in order to evaluate the national standards for exposure chemical materials and dusts
in The State Company for Drugs Industry in Samarra. A purposive (non-probability) sample is selected for the
study which includes (110) workers from the State Company for Drugs Industry in Samarra. Data were
gathered through the workers` interviewed according to the nature of work that they perform. The evaluation
questionnaire comprised of three parts which include the w
Developing an efficient algorithm for automated Magnetic Resonance Imaging (MRI) segmentation to characterize tumor abnormalities in an accurate and reproducible manner is ever demanding. This paper presents an overview of the recent development and challenges of the energy minimizing active contour segmentation model called snake for the MRI. This model is successfully used in contour detection for object recognition, computer vision and graphics as well as biomedical image processing including X-ray, MRI and Ultrasound images. Snakes being deformable well-defined curves in the image domain can move under the influence of internal forces and external forces are subsequently derived from the image data. We underscore a critical appraisal
... Show MoreThe partial level density PLD of pre-equilibrium reactions that are described by Ericson’s formula has been studied using different formulae of single particle level density . The parameter was used from the equidistant spacing model (ESM) model and the non- equidistant spacing model (non-ESM) and another formula of are derived from the relation between and level density parameter . The formulae used to derive are the Roher formula, Egidy formula, Yukawa formula, and Thomas –Fermi formula. The partial level density results that depend on from the Thomas-Fermi formula show a good agreement with the experimental data.
Silicon nanowire arrays (SiNWs) are created utilizing the metal-assisted chemical etching method with an Ag metal as a catalyst and different etching time of 15, 30, and 60 minutes using n-Si (100). Physical properties such as structural, surface morphology, and optical properties of the prepared SiNWs are studied. The diameter of prepared SiNWs ranged from 20 to 280 nm, and the reflectance in the visible part of the wavelength spectrum was less than 1% for all prepared samples. The obtained energy gap of prepared SiNWs was around 2 eV, which is higher than the energy gap of bulk silicon. X-ray diffraction (XRD) has diffraction peaks at 68.70o for all prepared samples. The heterojunction solar cell was fabricated based on the
... Show MoreIn the present work a modification was made on three equations to represent the
experiment data which results for Iraqi petroleum and natural asphalt. The equations
have been developed for estimating the chemical composition and physical properties
of asphalt cement at different temperature and aging time. The standard deviations of
all equations were calculated.
The modified correlation related to the aging time and temperature with penetration
index and durability index of aged petroleum and natural asphalts were developed.
The first equation represents the relationship between the durability index with aging
time and temperature.
loge(DI)=a1+0.0123(2loge T
... Show More