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 study focused on the results of first paleostress from thrust fault slip data on Tertiary age of Hemrin North Structure, North of Iraq. The stress inversion was performed for fault slip data using an improved right dihedral model, and then followed by rotational optimization (Georient Software). The trend of the principal stress axes (σ1, σ2 and σ3) and the ratio of the principal stress differences (R) show the main paleostress field is NE-SW compression regime. As well as using Lisle graph and Mohr diagram to determine the magnitudes of palestress. The values paleostress of the study area were σ1=1430 bars, σ2=632 bars and σ3=166 bar. The large magnitudes of the primary stress axes could be attributed to active tecto
... Show MoreBackground: The quality of drinking water is directly related to community health. Therefore, improving the quality of drinking reflects positively on the health situation in general. The studies that deal with the quality of drinking water in the city of Baghdad in terms of chemical or microbial content are very scanty. Objective: The current review highlights the most important studies and research articles that concern the quality of drinking water, both bottled water and tap water, in terms of chemical and biological contamination and chemophysical specifications for drinking water. Abstract: Studies have shown that drinking water in the city of Baghdad, especially tap water, contains certain levels of heavy metals,
... Show MoreTest method was developed radioimmunotherapy to appoint in two groups of patients infected with a uterine tumor Great conditions in tumor tissue benign and malignant Ddh teacher radioactive iodine isotope
Accompanied Activity Economic Unity some negative effects in the environment of air, water and soil pollution of difficult to measure each other for being the external costs and to be avoided such expenditures should be measured or estimated value to be disclosed environmental costs at the heart of the financial statements of economic unity to inform managers and users of the financial statements on the implications costs environmental .and impact in reducing environmental costs and increase future income and economic unit, was based on research into the inductive approach through books, letters, journals and the internet to cover the theoretical framework of the research. And to the analyt
... Show MoreFaith is a feature of the Mesopotamian population, since the ancient Mesopotamian was a believer and obedient to his God in any case, and this encouraged the emergence of some of the phenomena interpreted by historians as an integral part of the civilization and ancient history of this country, and these phenomena are the phenomena of the deification of kings for themselves, The first phenomenon was a personal endeavor for the uniqueness of power, sometimes to correct some mistakes in societies to balance the state, and civil rule is independent of religious rule, and the second was the result of divination and predictions of omen, in the case of any bad harbinger of the king, such as the occurrence of eclipse To the sun or a lunar eclip
... Show MoreThe present work considers an alternative solution for a complex configuration of rotor discs by applying Galerkin Method. The theoretical model consists of elastic shaft carrying number of discs and supported on number of journal bearings. The equation of motion was discretized to finite degree of freedom in terms of the system generalized coordinates. The various effects of the dynamical forces and moments arising from the bearing, discs and shaft were included. Rayleigh beam model is used for analyzing the shaft while the discs are considered rigid . The validity and convergence of the present analysis was carefully checked by comparing with the Finite Element solution. An example of rotor consists of three different size discs and su
... Show Morecurrent research aims to build an intellectual framework for concept of organizational forgetting, which is considered one of the most important topics in contemporary management thought, which is gain the consideration of most scholars and researchers in field of organizational behavior, which is to be a loss of intentional or unintentional knowledge of any organizational level. It turned out that just as organizations should learn and acquire knowledge, they must also forget, especially knowledge obsolete and worn out. And represented the research problem in the absence of Arab research dealing with organizational forgetting, and highlights the supporting infrastructure core, and show a close relationship with organizational le
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