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.
It is an established fact that substantial amounts of oil usually remain in a reservoir after primary and secondary processes. Therefore; there is an ongoing effort to sweep that remaining oil. Field optimization includes many techniques. Horizontal wells are one of the most motivating factors for field optimization. The selection of new horizontal wells must be accompanied with the right selection of the well locations. However, modeling horizontal well locations by a trial and error method is a time consuming method. Therefore; a method of Artificial Neural Network (ANN) has been employed which helps to predict the optimum performance via proposed new wells locations by incorporatin
The effect of using different R -molar ratio under variable reaction conditions (acidic as well as basic environment and reaction temperature) have been studied. The overall experiments are driven with open and closed systems. The study shows that there is an optimum value for a minimum gelling time at R equal 2. The gelling time for all studied open system found to be shorter than in closed system. In acidic environment and when R value increased from 2 to 10, the gelling time of closed systems has increased four times than open systems at T=30 ?C and fourteen times when temperature reaction increased to 60 ?C. While in basic environment the influence of increasing R value was limited.
The aim of this research is to identify the effect of Webinar technique on digital culture in the College of Education for pure sciences at Ibin Haitham, University of Baghdad. The research samples consisted of (68) male and female students from the Chemistry Department who are following classes during the (2019- 2020) academic year. The samples represent (42%) of the total number of (162) students split into control and experimental groups. For this purpose, the scientific contents for testing were determined. The experimental part is based on analysis of the results from experiments in (preliminary standard solutions, refractive index, Beer-Lambert law). To achieve the aim of the research in testing the measure of student's digital cultur
... Show MoreZinc Oxide (ZnO) thin films of different thickness were prepared
on ultrasonically cleaned corning glass substrate, by pulsed laser
deposition technique (PLD) at room temperature. Since most
application of ZnO thin film are certainly related to its optical
properties, so the optical properties of ZnO thin film in the
wavelength range (300-1100) nm were studied, it was observed that
all ZnO films have high transmittance (˃ 80 %) in the wavelength
region (400-1100) nm and it increase as the film thickness increase,
using the optical transmittance to calculate optical energy gap (Eg
opt)
show that (Eg
opt) of a direct allowed transition and its value nearly
constant (~ 3.2 eV) for all film thickness (150
Background. The motor response is a fundamental ability that is evident during any physical or motor activity. However, the need for this ability varies from one sport to another and depends on the specific skills required in each sport. Objectives. This study aims to compare the average motor reaction times of the arm and leg among handball, basketball, and volleyball players aged 14 to 16 years. Methods. The sample included 30 players aged 14-16 years from the sports talent care center, evenly distributed on handball, basketball, and volleyball. Standardized tests were used to measure the speed of motor response, including the Batak Micro test for hands, which records the number of responses to light stimuli in 30 seconds, and the Saqer t
... Show MoreA comparison of double informative and non- informative priors assumed for the parameter of Rayleigh distribution is considered. Three different sets of double priors are included, for a single unknown parameter of Rayleigh distribution. We have assumed three double priors: the square root inverted gamma (SRIG) - the natural conjugate family of priors distribution, the square root inverted gamma – the non-informative distribution, and the natural conjugate family of priors - the non-informative distribution as double priors .The data is generating form three cases from Rayleigh distribution for different samples sizes (small, medium, and large). And Bayes estimators for the parameter is derived under a squared erro
... Show MoreOne of the main causes for concern is the widespread presence of pharmaceuticals in the environment, which may be harmful to living things. They are often referred to as emerging chemical pollutants in water bodies because they are either still unregulated or undergoing regulation. Pharmaceutical pollution of the environment may have detrimental effects on ecosystem viability, human health, and water quality. In this study, the amount of remaining pharmaceutical compounds in environmental waters was determined using a straightforward review. Pharmaceutical production and consumption have increased due to medical advancements, leading to concerns about their environmental impact and potential harm to living things due to their increa
... Show MoreCompounds of (ZnO)1-x(SnO 2 ) x were prepared with various proportions of tin oxide (SiO 2) (x = 0.0, 0.2, 0.4, 0.6, 0.8, 1.0) by mixing zinc oxide (ZnO) with highpurity tin oxide and then sintering the mixture in an oven at a temperature of 1000 °C for a period of 1 h. The resulting powders were ground and pressed into tablets of 1 cm diameter and 0.5 cm thickness. The properties of (ZnO) 1-x(SnO 2 ) x composites flms were prepared and studied as sensitive to the diferent gases NO2 and H2 S. Thin flms were prepared from (ZnO) 1-x(SnO 2 ) x via pulsed laser deposition method using glass and single crystal silicon for investigation the morphology and gas sensing properties with a thickness of 150 nm. The morphology examinat
... Show Moreالهدف من الدراسه تحضير فئه جديده من بوليمرات السليكون P1-P4 والتي تمت على اساس استحدام ثنائي مثيل ثنائي كلورو سيلان((DCDMS مع بعض المركبات العضويه التي تحتوي مجاميع الهيدروكسيل الطرفيه والتي حضرت لاول مره M1-M4، بأستخدم البلمره التكثيفيه .كما تم تحضير متراكباتها النانويهP′1-P′4 بوجود جسيمات الفضه النانويه (Ag-NPs) باستخدام طريقة صب المحاليل. شخصت جميع التراكيب للمونمرات والبوليمرات المحضره باستخدام مطيافية
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