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 main problem of the study lies in the lack of a clear perception among the study sample about the impact of digital marketing tools on legal liquidity. Legal) of the International Development Bank for Investment and Finance and to achieve the objectives of the research, the method of observation and survey was used in measuring the dimensions of digital marketing. As for banking liquidity, the reports and financial statements of the bank were used as the research sample, as well as the use of the statistical analysis program SPSS in the statement of the relationship The study concluded, in summary, the following: Mar
... Show MoreThis study aimed identify the teachers of sociology. In the development of creative thinking. I have students in middle school .llvra literary. In schools. Second Karkh From the perspective of the teachers and the students themselves numbered (41), a teacher and a school. As The study population encompassed of some students the fourth and fifth preparatory stage in the Karkh II schools, totaling 200 male and female students. As the study sample were consisted of (7) and a teacher (34) and accented (85) of male students (115) were female student The researcher the questionnaire which consisted of (39) items And to achieve the objectives of the study it was ascertained sincerity And stability. And
... Show MoreYoung people represent the power and cornerstone of societies and their superiority is linked to their well-being. Their empowerment is as essential as the heart to the body, if it is corrupt, then the whole body is corrupt, and vice versa. The exposure to extremism and pressure from their families leads to violent acts and crimes for obtaining money through unknown organized bodies. This will drive them to fail in their life in an attempt to fulfill their most basic needs, which they have been deprived of by their families, the government, and other institutions. Therefore, governments should provide job opportunities for young people and provide entertainment centers, sports clubs, and family education centers that raise awareness of s
... Show MoreReceipt Date:10/11/2021 Acceptance Date:29/12/2021 Publication Date:31/12/2021
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The study aimed to clarify the conceptual explanations and the theoretical rooting of the concept of the populist phenomenon. And explore the political and cultural implications and connotations contained in populist political discourse. And to stand on the foundations and meanings on w
... Show MoreThis work presents a design for a pressure swing adsorption process (PSA) to separate oxygen from air with approximately 95% purity, suitable for different numbers of columns and arrangements. The product refill PSA process was found to perform 33% better (weight of zeolite required or productivity) than the pressure equalization process. The design is based on the adsorption equilibrium of a binary mixture of O2 and N2 for two of the most commonly used adsorbents, 5A & 13X, and extension from a single column approach. Zeolite 13X was found to perform 6% better than zeolite 5A. The most effective variables were determined to be the adsorption step time and the operational pressure. Increasing the adsorption step
... Show MoreArtificial neural networks usage, as a developed technique, increased in many fields such as Auditing business. Contemporary auditor should cope with the challenges of the technology evolution in the business environment by using computerized techniques such as Artificial neural networks, This research is the first work made in the field of modern techniques of the artificial neural networks in the field of auditing; it is made by using thesample of neural networks as a sample of the artificial multi-layer Back Propagation neural networks in the field of detecting fundamental mistakes of the financial statements when making auditing. The research objectives at offering a methodology for the application of theartificial neural networks wi
... Show MoreThe aim of the research is to evaluate the response of the researched leaders towards practicing the concept of the lens, which is its dimensions with (stakeholders, resource mobilization, knowledge development, culture management) and the nature of its relationship to tax pioneer performance represented in its dimensions (strategic direction, leadership indicators, growth, renewal and modernization, efficiency, Effectiveness) The questionnaire was approved as a main tool in collecting data and information from the sample members in the General Authority of Taxes, which number (91) Who are on (M. General Manager, Division Director, Deputy Director, Senior Division Director, Deputy Director, Second Division, Division Officer, M. D
... Show MoreFind cares studying ways in the development of industrial products and designs: the way the progressive development (how typical) and root development (jump design), was the aim of the research: to determine the effectiveness of the pattern and the jump in the development of designs and industrial products. After a process of analysis of a sample of research and two models of contemporary household electrical appliances, it was reached a set of findings and conclusions including:1-leaping designs changed a lot of entrenched perceptions of the user on how the product works and its use and the size and shape of the product, revealing him about the possibilities of sophisticated relationships with the product, while keeping the typical desi
... Show MoreBackground: Urolithiasis and hypertension are prevalent and clinically significant conditions in the Middle East, both influenced by shared metabolic and environmental risk factors. Understanding the potential association between them is important for guiding prevention strategies. Objective: To explore the relationship between urolithiasis and hypertension in a sample of Iraqi adult patients. Methods: A cross-sectional observational study was conducted at Alkindy Teaching Hospital, Baghdad, from September 2024 to March 2025. Participants included 237 patients with confirmed urinary tract stones and 244 controls confirmed to be stone-free, matched for age and sex. Exclusion criteria included secondary hypertension, chronic kidney di
... Show MoreVascular patterns were seen to be a probable identification characteristic of the biometric system. Since then, many studies have investigated and proposed different techniques which exploited this feature and used it for the identification and verification purposes. The conventional biometric features like the iris, fingerprints and face recognition have been thoroughly investigated, however, during the past few years, finger vein patterns have been recognized as a reliable biometric feature. This study discusses the application of the vein biometric system. Though the vein pattern can be a very appealing topic of research, there are many challenges in this field and some improvements need to be carried out. Here, the researchers reviewed
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