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 planning for the formation of administrative policies and guidance through leadership are important things for managing administrative processes and sporting activities. As both contribute in the stability of the administrative conditions, and their development in the sport federations, whether they both were attentive about team and individual Olympic Games. The two researchers observe that, there is a variation in the correct way of application. Particularly in the formulation of administrative policies and leadership describing it as, modern management standards for both team and individual Olympic Games in the Iraqi National Olympic Committee. That led to cause a misconception and lack of clarity for some administrators of those uni
... Show MoreThe research represents an applied study to the urban scene of Baghdad city center within the area of (Al Bab Al Sharqi – Al Tahrir Square) through studying and identifying the levels of the reciprocal correlation of advertising signs impact on urban scene , then finding out the indicators and potential values which have made advertising signs as positive value by achieving the mechanisms of visual quality or a negative value by achieving mechanisms of visual pollution. And then examining the resulted visual perception defect reforming mechanism from it and identify the basic elements represented of the laws and legislation known worldwide. When presenting the problem, The research depends on: (Lack of clear perception
... Show MoreExpected to The organizational commitment by employees increases their loyalty towards their organization and thus contribute to enhancing their performance , therefore this study aimed to discover the relationship and the impact between the organizational commitment (emotional commitment, standard commitment, continuous commitment) and the performance of employees in the company researched, additional to know the available organizational commitment levels of employees in the company researched and its impact on the performance of employees, Research was conducted at the General Company for products in the dairy to achieve the goals of research has been developed questionnaire conation (22 ) items to collect data from the study s
... Show Moren this study new derivatives of Schiff bases (5-10) were synthesized from the new starting material 1 . Which has been synthesized by the reaction of (1 mol.) of dichloroacetic acid with two moles of morpholine, in the presence of potassium hydroxide, Ester derivatives 2 and 3 were synthesized by the reaction of 1 with methanol or ethanol respectively in the presence of sulphuric acid as catalyst . Compound 2 was also prepared from dimethylsulphate with high yield , 2 and 3 was used to synthesized 2,2-dimorpholinylacetohydrazide 4 via reaction with NH2NH2.H2O 80% .Imines (5-10) were synthesized via the reaction of 4 with appropriate aromatic aldehydes in the presence of G.A.A as a catalyst . Derivatives compounds (1-10) were identifie
... Show MoreIn the 1970s, the world knew the long-tailed nesokia Nesokia bunnii (Khajuria, 1981) (Rodentia, Muridae) from the Mesopotamian marshes of Garden of Eden in Southern Iraq. This distinct rodent was known from only five voucher specimens collected at the confluence of Tigris and Euphrates Rivers in southern Iraq while its occurrence in Southwestern Iran had
never been reported. In the 1990s, a large extent of its natural habitat was catastrophically desiccated and the animal was last seen in the 1970s. Since then, the status of this elusive rodent was shrouded in mystery. In 2007, an extraordinary photograph of a carcass of this species came to the light from Hawizeh Marsh which was interpreted as concrete evidence of the species’ pers
The performa of evaluation process is a process that should be carried out by all industrial management in order to stand on aspects of development or underdevelopment of the various departments and activities in its industrial project for the purpose of identifying obstacles and find out the causes and then avoid them quickly. And intended to rectify the performance evaluation of the activities of industrial project or economic union by measuring the results achieved within a specific operational process and compare it to what is already targeted, and often the time for comparison of one year.
The process of performance evaluation depends upon several criteria and indicators within the
... Show MoreWater, an essential element for life, is becoming increasingly contaminated due to the continuing discharge of hazardous substances into our water sources. Pharmaceuticals, industrial chemicals, dyes, colorants, heavy metals, and pesticides are examples of some of the organic and inorganic substances that persistently contaminate water systems and traditional wastewater treatment systems are not designed to remove dissolved organic constituents, which is why their entry into the environment is so ubiquitous. Common pharmaceuticals such as aspirin, amoxicillin, ciprofloxacin, paracetamol, and ibuprofen, are amongst the most substantial contributors to water pollution The efficient and eco-friendly management of pharmaceutical pollutants pres
... Show MoreIn this work, some of new 2-benzylidenehydrazinecarbothioamide derivatives have been prepared by condensation of thiosemicarbazide and different substituted aromatic benzaldehydes in presence of glacial acetic acid to give compounds (1-6), these compounds have characterized by its physical properties and spectroscopic methods. This work also included theoretical study to prove the ability of these compounds as corrosion inhibitors; The program package of Gaussian 09W with its graphical user interface GaussView 5.0 had used for this purpose; the methods of Density Functional Theory (DFT) with basis set of 6-311G (d,p) / hybrid function of B3LYP and semiempirical method of PM3 have been used, the study included theoretical simulation
... Show MoreSYNTHESIS, CHARACTERIZATION, STRUCTURAL, THERMAL, POM STUDIES, ANTIMICROBIAL AND DNA CLEAVAGE ACTIVITY OF A NEW SCHIFF BASE-AZO LIGAND AND ITS COMPLEXATION WITH SELECTED METAL IONS