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.
Nanocomposites of polymer material based on CdS as filler
material and poly methyl methacrylate (PMMA) as host matrix have
been fabricated by chemical spray pyrolysis method on glass
substrate. CdS particles synthesized by co-precipitation route using
cadimium chloride and thioacetamide as starting materials and
ammonium hydroxide as precipitating agent. The structure is
examined by X-ray diffraction (XRD), the resultant film has
amorphous structure. The optical energy gap is found to be (4.5,
4.06) eV before and after CdS addition, respectively. Electrical
activation energy for CdS/PMMA has two regions with values of
0.079 and 0.433 eV.
A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy
... Show MoreBackground: The aim of the present study is to evaluate the esthetic smile in sample of Iraqi adults and to assess the gender differences. Materials and Methods: 100 persons (50malesand 50 females had class I normal dental and skeletal selected for this study.Clinical examination and digital photograph with posed smile were performed for each individual. Six linear soft tissue parameters in each photograph using AutoCAD program 2011. Five visual and four quantitative evaluations of the smile were studied for eachsubject. The smile arch and index, buccal corridor spaces (BCSs) were studied.Descriptive statistics of the measurements were calculated. Independent student’s ttestswere used to evaluate the gender differences. Statistics: Desc
... Show MoreThe content of Furocoumarin derivatives (Psoralens) of Ruta Chalepensis L. (Whole plant) was studied by simple extraction with petroleum ether (b.p. 60-80Co). The results indicated that the plant contains a total of about (0.015%).
Investigation of these compounds by thin layer chromatography (TLC) revealed the presence of at least four compounds of which methoxsalen (8-methoxypsoralen) was isolated. It was identified and authenticated with a standard by spectral method, IR, NMR, Mass spectra and HPLC.This plant could be considered as a good source for supplying this compound, which is widely used in dermatological preparations.
This paper presents a three-dimensional Dynamic analysis of a rockfill dam with different foundation depths by considering the dam connection with both the reservoir bed and water. ANSYS was used to develop the three-dimensional Finite Element (FE) model of the rockfill dam. The essential objective of this study is the discussion of the effects of different foundation depths on the Dynamic behaviour of an embanked dam. Four foundation depths were investigated. They are the dam without foundation (fixed base), and three different depths of the foundation. Taking into consideration the changing of upstream water level, the empty, minimum, and maximum water levels, the results of the three-dimensional F
This study investigates the requirements of total quality management (TQM) and the determinants affecting its application in Al-Zaman newspaper, one of Iraq’s leading private press institutions. The research employed a survey methodology, using a structured questionnaire administered to 30 participants representing journalistic, administrative, and technical staff. Five TQM dimensions, each measured through four indicators, were assessed to capture the perceptions of employees regarding the availability and effectiveness of quality practices. Data were analyzed using the Statistical Package for the Social Sciences (SPSS). The results revealed that while senior management at Al-Zaman demonstrates formal support for TQM, there is a
... Show Morestudy aims to examine education and the challenges of globalization in light of Corona pandemic. The examination involves surveying a randomly selected sample from the University of Baghdad’s professors, particularly from the colleges of Education for Women, Arts, and Sciences. The purpose of this examination is to learn about the dimensions of globalization, its effects on the educational process, and the importance of distance education during the spread of Corona virus quarantine. To achieve this, the researcher followed a descriptive and analytical approach by applying a questionnaire to a sample of 70 teachers who were randomly selected electronically. Results have shown that 78.6% emphasized the contribution of globalization duri
... Show MoreLinguistic taboos exist in most cultures. Tabooed words are generally being culturespecific
and relating to bodily functions or aspects of a culture that are sacred. Such words are
avoided, considered inappropriate and loaded with affective meaning and failing to adhere to.
Strict rules, often, governing their use and lead to punishment or public shame. These taboo
words can be used as a way of violating social deixis represented by four types of honorifics;
addressee, referent, bystander, and finally setting honorifics. This paper shows how these
taboo words are used in Kenneth Bernard's play La Justice or The Cock that Crew from the
theatre of the Ridiculous as means of violating social deixis in its four types. Th
Pregnancy pose an additional burden on the body of the mother so as to meet their needs and the needs of the fetus and the body's need to iron increases excessively during pregnancy and iron is an essential element for the formation of hemoglobin blood Either hemoglobin is the key ingredient for red blood cells which carries oxygen to parts of the body, alas, most of the pregnant women begin their pregnancy inadequate stocks of iron in their bodies, which does not cover their need and requirement of the fetus, especially in the second and third trimesters of pregnancy When you reach the mother to the period in which they did not have the adequate amount of iron to produce hemoglobin become the mother was anemic So emerged the problem of
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