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.
Abstract:
The distribution or retention of profits is the third decision among financial management decisions in terms of priority, whether at the level of theory or practice, as the issue of distribution or retention is multi-party in terms of influence and impact, as determining the optimal percentage for each component is still the subject of intellectual debate because these decisions are linked to the future of the organization and several considerations, The research focus on the nature of the policies followed by the Iraqi banking sector As the sample chosen by the intentional sampling method was represented by the Commercial Bank of
... Show MoreThis research aimed to identify the structural model of the relationship between emotional creativity and self-efficacy among male and female students of the preparatory year at Tabuk University. The current study adopted the descriptive correlational approach, as it is appropriate to the nature of the study. The study tools contained (60) items that measure the relationship between emotional creativity and self-efficacy among the male and female students of the preparatory year at Tabuk University. The study sample was chosen by the stratified random method of the study community, where the study sample reached (183) male and female students of the preparatory year at the University of Tabuk. The results of the study showed that there a
... Show MoreQA Sarhan, University of Anbar Sport and Physical Education Sciences, 2019
Baghdad governorate has many areas of distinctive architectural and architectural character, which are heritage and valuable areas that we must preserve and take care of. But we see many manifestations of it, which have a negative impact on buildings, areas and roads, so that they distort the view and thus lead to visual pollution in general. The research examined the visual pollution from random advertising, which stretched buildings, walls, electricity poles and sidewalks. The study covered different areas of al-Karkh and al-Rassafa (Jadreya Bridge, Nation Square, Jordan Square, alkindy Street)Most of the distortions were the result of non-removable posters, Handwriting, election candidate adve
... Show MoreThe electro-optic coefficient r63 and r41 are determined in congruent KDP crystals, using an experimental method based upon the direct measurement of material. Sénarmont system for electro-optic coefficient measurement and characterization of crystals was modified. This modification allowed us to obtain on the frequency dispersion dependence of the electro-optic coefficients within a frequency range up to 20 MHz and on a new version of modulation depth method. To the best of our knowledge, by using this system, the electro-optic coefficients r63 and r41 in different configurations (transverse and longitudinal) have been measured for the first time within a frequency range up to 20 MHz. The measurements have been investigated as a functi
... Show MoreMost of the cinema and television production relies on the use of modern digital technologies, which today become the as ideal as the artistic expressive style that sends aesthetic values through the use of electronic elements of the language of cinema and television to achieve aesthetic dazzling, and design the digital production for the purpose of persuasion, as well as the use of digital effects and graphics to activate the aesthetic pleasure. The research tries to subject all these aspetcs to study and apply them to a modern sample in order to get the results that confirm this technical and artistic aesthetic synergy that leads to the emergence of a cinema and television achievement the leas
... Show MoreThe relation between anemia and inflammatory immune response has lately had much attention. This research was conducted from October 2018 until April 2019, including (110) children below 12 years from both gender in some Hospitals, Primary Health care centers, Public Primary Schools and Kindergarten in Baghdad, Iraq. The objective of this study is to determine the possible correlation between iron deficiency anemia and inflammatory immune response among children infected with Entamoeba histolytica or Giardia lamblia. Blood samples were taken from all groups to measure hemoglobin level, serum iron, total iron binding capacity (TIBC), mean corpuscular volume (MCV), and mean corpuscular hemoglobin concentration
... Show MoreBackground and objectives: Whether to use a cold scalpel or laser surgery to remove a lesion in the skin of the craniofacial area is the main question the surgeon asks him- or herself to do. The study tried to extend the literature with data that may help the surgeons to choose the right method. Methods: Thirty patients with intra- and extraoral craniofacial skin lesions managed by Carbone dioxide (CO2) laser surgery. Results: The most common type of lesion treated was melanocytic nevi (15 patients; 50%). Conclusion: The main complication of CO2 laser surgery is the remaining permanent hypopigmentation of the treated area; however, the CO2 laser has many advantages (especially at the time of surgery) making it a good choice for the manageme
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