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.
Abstract:
The research seeks to identify the role of the International Assurance Standard (3402) in the auditor's procedures, as the importance of the research stems from providing assurance services for control tools through reports that are prepared according to this standard, which contribute to strengthening audit procedures through a proposed assurance program. Many conclusions were reached, the most important of which The assurance operations are considered among the operations with a special assignme
... Show MoreGenistein (GEN) is The major isoflavone found in soybeans, has a number of cardiovascular health benefits, Postmenopausal syndrome and osteoporosis. A direct flow injection analysis method for estimation of (GEN) in pure and supplements formulation . This system is based on diazotization coupling reactions between procaine penciline (PR) and genistein in basic medium, they formed yellow dyes have maximum absorption at 416 nm. Calibration curve were constructed over different GEN concentrations, linearity for GEN was 10-100 µg.mL-1 and detection limits of 1.51 ?g/mL. In the FIA technique, all analytical factors were analyzed and optimized. The established method was successfully used to determine GEN in the formulations of its supplement
... Show MorePoly methyl methacrylate PMMA polymer could be considered the main material that used mostly in the recent years in denture base fabrication. It commonly known by it is poor strength properties such as low impact strength. The aim of the present research was to enhance the performance of PMMA denture base through the addition of two kind of nanoparticles (nano particles that selected from artificial and natural sources). Nano -particles from both Al2O3 and crushed peanut Peel were used for comparing purposes.Various weight fraction used in this study for both kinds of the additive (1%, 2% and 3%). Moreover, in this work a study and evaluation in impact strength (I.S.) value were done before and after immersion. The new prepared nanocompo
... Show MoreWaveform flow of non-Newtonian fluid through a porous medium of the non-symmetric sloping canal under the effect of rotation and magnetic force, which has applied by the inclined way, have studied analytically and computed numerically. Slip boundary conditions on velocity distribution and stream function are used. We have taken the influence of heat and mass transfer in the consideration in our study. We carried out the mathematical model by using the presumption of low Reynolds number and small wave number. The resulting equations of motion, which are representing by the velocity profile and stream function distribution, solved by using the method of a domain decomposition analysis a
The photooxidative degradation process of plastics caused by ultraviolet irradiation leads to bond breaking, crosslinking, the elimination of volatiles, formation of free radicals, and decreases in weight and molecular weight. Photodegradation deteriorates both the mechanical and physical properties of plastics and affects their predicted life use, in particular for applications in harsh environments. Plastics have many benefits, while on the other hand, they have numerous disadvantages, such as photodegradation and photooxidation in harsh environments and the release of toxic substances due to the leaching of some components, which have a negative effect on living organisms. Therefore, attention is paid to the design and use of saf
... Show MoreStudy of determining the optimal future field development has been done in a sector of South Rumaila oil field/ main pay. The aspects of net present value (economic evaluation) as objective function have been adopted in the present study.
Many different future prediction cases have been studied to determine the optimal production future scenario. The first future scenario was without water injection and the second and third with 7500 surface bbls/day and 15000 surface bbls/day water injection per well, respectively. At the beginning, the runs have been made to 2028 years, the results showed that the optimal future scenario is continuing without water in
