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 population growth of the most important demographic phenomena upon which planners to meet changes in the size of the population increase is through knowledge of the requirements of population growth can be planned for the future. On this basis, Tuz District was chosen for the study of population growth, which set her period (1977-2012), and compared with the growth of the population of the province and the extent of the variation in population growth, according to the administrative units, has touched search numerical and proportional distribution of the population according to the administrative aspects of the judiciary, as well as environmental distribution.
The elimination of the study population growth dramatically
... Show MorePoly vinyl alcohol has been studied for its ability to form crystallites by using annealing method. Semicrystalline films of poly vinyl alcohol (PVA) were prepared by casting 11.5 wt. % and 13 wt. % PVA aqueous solution onto glass slides at annealing temperature range 90 -120°C and duration time 15- 60 minute. This allowed the macromolecules to form crystallites, small regions of folded and compacted chains separated by amorphous regions where single PVA chain may pass through several of these crystallites. Degree of crystallinity of PVA films (hydrogels) was determined by method of density; on the other hand the swelling behavior was conducted by the determination of water uptake, wet degree of crystallinity, gel fraction and solubilit
... Show Moreon the subject of the provisions of recitation among students of the Islamic Sciences Colleges).
The researchers adopted the experimental method and chose an experimental design for the two equivalent groups by post-test. The research sample consisted of (60) male and female students from (second stage) - Department of Qur’an Sciences and Islamic Education - University of Diyala, and the two researchers were rewarded between the two groups of research in the following variables: (Chronological age calculated in months, degrees of recitation rulings subject in the previous year, the two researchers studied the same research groups, and lasted for an entire semester, the researchers prepared the observation card to measure the ru
... Show MoreIn this paper solar radiation was studied over a region of Baghdad (Latitude 33.3o and longitude 44.4o). The two parts of global solar radiation: diffuse and direct solar radiation were estimated depending on the clearance index of measured data (Average Monthly mean global solar radiation). Metrological data of measured (average monthly mean diffuse and direct solar radiation) were used to comparison the results and show the agreement between them. Results are determined by applying Liu and Jordan two models (1960). Excel 2007program is used in calculation, graphics and comparison the results.
The pre - equilibrium and equilibrium double differential cross
sections are calculated at different energies using Kalbach Systematic
approach in terms of Exciton model with Feshbach, Kerman and
Koonin (FKK) statistical theory. The angular distribution of nucleons
and light nuclei on 27Al target nuclei, at emission energy in the center
of mass system, are considered, using the Multistep Compound
(MSC) and Multistep Direct (MSD) reactions. The two-component
exciton model with different corrections have been implemented in
calculating the particle-hole state density towards calculating the
transition rates of the possible reactions and follow up the calculation
the differential cross-sections, that include MS
The aim of the research is to know the effect of financial leverage on the market value of the stock by applying it to a sample of private Iraqi commercial banks listed in the Iraqi Stock Exchange for the period (2010-2019) and to show the extent of that effect, based on the bank’s annual reports for the mentioned period through the use of financial leverage ratios represented b (Equity multiplier, cash balance ratio), its discussion, analysis, description, inferential description, and testing of research hypotheses,
A set of conclusions has been reached, the most important of which are: The research sample banks depend in their financial structures on borrowed funds in a greater proportion than their r
... Show MoreAbstract: The aim of the research identify the effect of using the five-finger strategy in learning a movement chain on the balance beam apparatus for students in the third stage in the College of Physical Education and Sports Science, as well as to identify which groups (experimental and controlling) are better in learning the kinematic chain on the balance beam device, has been used The experimental approach is to design the experimental and control groups with pre-and post-test. The research sample was represented by third-graders, as the third division (j) was chosen by lot to represent the experimental group, and a division Third (i) to represent the control group, after which (10) students from each division were tested by lot to repr
... Show MoreLately great interests have emerged to find educational alternatives to teach and improve motor skills according to modern educational methods that take into account individual differences and speed in learning for the learner through individual learning that the learner adopts by teaching himself by passing through various educational situations to acquire skills and information in the way he is The learner is the focus of the educational process and among these alternatives the interactive video, the researchers noted through the educational training units at the Model Squash School of the Central Union, and that most of the methods and methods used in learning basic skills take a lot of time in the educational program and do not involve
... Show MoreThe development of the world, and in light of the intensity of competition highlighted the need to research and create a sustainable competitive advantage is sustained from an internal source in the company earned by the scarcity and difficulty of imitation by competitors, and this source is green innovation. In order to achieve the objective of the research, which is the diagnosis and analysis of the relationship between green innovation (in products, processes) and sustainable competitive advantage in the group of companies Kronji, was developed a default model of the research reflects the nature of the relationship and influence among its variables, the research adopted the questionnaire as a key tool for collecting data and i
... Show MoreIn this study, the melting-cooling method was used to prepare the chalcogenide compound S60-Se40-X-PbX. Four samples were obtained by partial replacement of Selenium with Lead in the weight ratios x = 0, 10, 20, and 30, respectively. The materials were mixed separately, ground, placed in quartz ampoules, and heated to 500 degrees Celsius. After conducting several operations on the samples, their insulating properties were studied, represented by the real dielectric constant and the imaginary dielectric constant, and the electrical conductivity was measured as a function of the frequency. It was found that partial replacement plays an impo