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 vegetative filter strips (VFS) are a useful tool used for reducing the movement of sediment and pesticide in therivers. The filter strip’s soil can help in reducing the runoff volume by infiltration. However, the characteristics of VFS (i.e., length) are not recently identified depending on the estimation of VFS modeling performance. The aim of this research is to study these characteristics and determine acorrelation between filter strip length and percent reduction (trapping efficiency) for sediment, water, and pesticide. Two proposed pesticides(one has organic carbon sorption coefficient, Koc, of 147 L/kg which is more moveable than XXXX, and another one
... Show MoreThe significant addition of immersive technologies, Virtual Reality (VR), Augmented Reality(AR) and Mixed Reality(MR) are transforming the domain of design education. Still, finding an equilibrium between these new tools alongside with traditional methods of teaching is a menace which educational institutes needs to solve. This paper proposes a structure that would help the ease with which to include immersive technologies within design education, keeping in mind the solid points of more conventional pedagogical methods. Based on a survey of interior design programs, this research highlights the potential for VR, AR and MR in student engagement, creativity skills and professional practices. The results suggest that adoption of an im
... Show MoreThe petroleum industry, which is one of the pillars of the national economy, has the potential to generate vast wealth and employment possibilities. The transportation of petroleum products is complicated and changeable because of the hazards caused by the corrosion consequences. Hazardous chemical leaks caused by natural disasters may harm the environment, resulting in significant economic losses. It significantly threatens the aim for sustainable development. When a result, determining the likelihood of leakage and the potential for environmental harm, it becomes a top priority for decision-makers as they develop maintenance plans. This study aims to provide an in-depth understanding of the risks associated with oil and gas pipeli
... Show MoreA bolted–welded hybrid demountable shear connector for use in deconstructable steel–concrete composite buildings and bridges was proposed. The hybrid connector consisted of a partially threaded stud, which was welded on the flange of a steel section, and a machined steel tube with compatible geometry, which was bolted on the stud. Four standard pushout tests according to Eurocode 4 were carried out to assess the shear performance of the hybrid connector. The experimental results show that the initial stiffness, shear resistance, and slip capacity of the proposed connector were higher than those of traditional welded studs. The hybrid connector was a ductile connector, according to Eurocode 4, with slip capacity higher than 6 mm. A nonli
... Show MoreThis research attempts to dust briefly the concept of deliberativeness in Arabic rhetoric, which was only understood in light of modern Western linguistics, starting with its definition (conformity of speech to the necessity of the case with its eloquence) which contains the elements of the entire creative process as shown by this brief study, in the first chapter that He was labeled (deliberative in Western and Arab thought), and we had started it with deliberation in western thought in the first topic in an attempt to highlight the western concepts of this term so that we could discern its originality in the Arab rhetorical heritage that came next in the second topic (deliberative in Arab thought), explaining the appropriate Th
... Show MoreThe effect of air injection angle on the performance of airlift pump used for water pumping has been studied analytically and experimentally. An airlift pump of dimensions 42mm diameter and 2200 mm length with conventional and modified air injection device was considered. A modification on conventional injection device (normal air-jacket type) was carried out by changing injection angle from 90 (for conventional) to 45 and 22.5 (for modified). Continuity and one-dimensional momentum balance for the flow field with basic principle of two-phase flow and expressions of slip ratio and friction factor as function of flow rates were formulated. The analytical and experimental investigations were carried out f
... Show MoreBreast cancer is one of the most important malignant diseases all over the world. The incidence of breast cancer is increasing around the world and it is still the leading cause of cancer mortality An Approximately 1.3 million new cases were diagnosed worldwide last year. With areas rising increasing, risk factors for breast cancer including obesity, early menarche, alcohol and smoking, environmental contamination and reduced or late birth rates become more prevalent. In Iraq, breast cancer ranks first among types of cancers diagnosed in women. This study was conducted on one hundred twenty women with breast cancer that was evaluated and investigated for the possible role of the risk factors on the development of breast cancer in females. T
... Show MoreThe research problem revolves around the Iraqi public's use of digital television and cinematic websites، and their importance to the academic study and society، as it examines the public's relationship with these websites، usage habits، and the reasons for their interaction with them. And for the prevalence of this phenomenon of use، it was necessary to address the intensity، intentionality، and timing of use to theoretically root the subject of the study، which is one of the modern studies in Iraq and the Arab world. The survey approach، where the research was based on the theory of uses and gratifications that confer positivity and activity on the mass media audience.
The researchers designed
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