Both traditional and novel techniques were employed in this work for magnetic shielding evaluation to shed new light on the magnetic and aromaticity properties of benzene and 12 [n]paracyclophanes with n = 3–14. Density functional theory (DFT) with the B3LYP functional and all-electron Jorge-ATZP and x2c-TZVPPall-s basis sets was utilized for geometry optimization and magnetic shielding calculations, respectively. Additionally, the 6-311+G(d,p) basis set was incorporated for the purpose of comparing the magnetic shielding results. In addition to traditional evaluations such as NICS/NICSzz-Scan, and 2D-3D σiso(r)/σzz(r) maps, two new techniques were implemented: bendable grids (BGs) and cylindrical grids (CGs) of ghost atoms (Bqs). BGs allow for the recording of magnetic shielding from the bent ring levels of [n]pCPs, while CGs provide tubular magnetic shielding scan (TMSS) maps detailing the magnetic shielding from a cylindrical region above and below the ring frame. Our findings suggest that smaller [n]pCPs with n < 6 exhibit deviations in the magnetic shielding above and below the ring, indicating a broken electron delocalization under the ring. In contrast, larger [n]pCPs tend to behave similarly to benzene in terms of magnetic shielding. Moreover, we found that shorter polymethylene chains of [n]pCPs exhibit significantly higher magnetic shielding interactions with the ring. Both of the above techniques offer new and promising tools for characterizing nonplanar aromatic compounds, thereby contributing to a deeper understanding of their magnetic and electronic properties.
The performance of a synergistic combination of electrocoagulation (EC) and electro-oxidation (EO) for oilfield wastewater treatment has been studied. The effect of operative variables such as current density, pH, and electrolyte concentration on the reduction of chemical oxygen demand (COD) was studied and optimized based on Response Surface Methodology (RSM). The results showed that the current density had the highest impact on the COD removal with a contribution of 64.07% while pH, NaCl addition and other interactions affects account for only 34.67%. The optimized operating parameters were a current density of 26.77 mA/cm2 and a pH of 7.6 with no addition of NaCl which results in a COD removal efficiency of 93.43% and a specific energy c
... Show MoreOf the importance of the concept of ownership of real estate as the basic basis from which various projects are launched in various economic, tourism, and urban areas .... The need to research the diagnosis of real estate reality went astray in the difficulties, which played a decisive role in the process of urban development.
This leads us to the research problem of the difficulty of implementing urban development plans in many cases due to the absence of a clear methodology for organizing and modernizing the ownership of real estate and its coordination with the management of urban land and to achieve the objective
... Show MoreWater supply projects (WSP) requires high plan information, specialized capabilities, capable human resources, and high administrative capacity. However, in the developing countries, particularly in Iraq, these projects experience a lack of a large number of these necessities, which shows the need to identify the critical success factors (CSFs). Accordingly, the objectives of this research are to investigate the CSFs for WSP and their significance among the construction (public and private) and education sectors. To achieve this, first we have carried out a comprehensive literature review of the CSFs for WSP. Second, we administrated a questionnaire survey to 260 construction experts
Materials with external dimensions of one or more nanometers are referred to as nanomaterials. These structures result from a number of manufacturing processes. They are used in many industries, including pharmaceuticals, which is the most significant one. Numerous variables, including size, shape, surface morphology, crystallinity, solubility, etc., affect physical properties. While new physical and chemical processes are being created constantly, the biological method is the ideal strategy for synthesizing nanoparticles since it is straightforward, safe, and economical. Different kinds of nanoparticles can be metabolically synthesized by a wide variety of biological sources, including plants, bacteria, fungi, and yeast. There are
... Show MoreThis is a contribution to study the situation of a dwelling of previous case of kala- azar in the endemic area (AL-Mahmodiya/ AL-Rasheed district) about 25 km south of Baghdad. In order to assess the possible ecological causes of the incidence and the prevalence of visceral leishmaniasis, in one of the well-known foci of the disease in the central region of Iraq. It was found that the human dwelling position and ecological factors affect the infection with this disease.
Urinary tract infection is a bacterial infection that often affects the bladder and thus the urinary system. E. coli is one of the leading uropathogenic bacteria that cause urinary tract infections. Uropathogenic E. coli is highly effective and successful in causing urinary tract infections through biofilm formation and urothelial cell invasion mechanisms. Other organisms that cause urinary tract infections include members of the Enterobacteriaceae family, streptococci and staphylococci species and perch. In addition, K.penumoniae is another important gram-negative bacterium that causes urinary tract infections. With the PCR technique, unseen bacterial species can be detected using standard clinical microbiology methods. In this study, the
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