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.
This paper is concerned with introducing and studying the first new approximation operators using mixed degree system and second new approximation operators using mixed degree system which are the core concept in this paper. In addition, the approximations of graphs using the operators first lower and first upper are accurate then the approximations obtained by using the operators second lower and second upper sincefirst accuracy less then second accuracy. For this reason, we study in detail the properties of second lower and second upper in this paper. Furthermore, we summarize the results for the properties of approximation operators second lower and second upper when the graph G is arbitrary, serial 1, serial 2, reflexive, symmetric, tra
... Show MoreIn this paper, a new idea to configure a special graph from the discrete topological space is given. Several properties and bounds of this topological graph are introduced. Such that if the order of the non-empty set equals two, then the topological graph is isomorphic to the complete graph. If the order equals three, then the topological graph is isomorphic to the complement of the cycle graph. Our topological graph has complete induced subgraphs with order or more. It also has a cycle subgraph. In addition, the clique number is obtained. The topological graph is proved simple, undirected, connected graph. It has no pendant vertex, no isolated vertex and no cut vertex. The minimum and maximum degrees are evaluated. So , the radius
... Show MoreDBNRAHA Hameed, IJRSSH PUBLICATION, 2018
Dell Hymesin 1964coined The Ethnography of Communication in an attempt to explain the ways in which people use the language to interact. It hypothesizes that ethnography is less applicable among participants who have the same sociocultural background. It was proven that all the basic speech components occur whenever there is an interactional situation. The elements of (SPEAKING) schema are closely connected. However, the findings establish the fact that these elements take place effectively among participants who have the same sociocultural background.One of the most outstanding conclusions is the capability of the (SPEAKING) model to analyze not only an interaction between two or more participants, but also any event which consists of a mo
... Show MoreNi2O3 nanomaterial, a phase of nickel oxide, is synthesized by a simple chemical process. The pure raw materials used in the present process were nickel chloride hexahydrate NiCl2.6H2O and potassium hydroxide KOH by utilizing temperature at 250 oC for 2 hour. The structural, morphological and optical properties of the synthesized specimens of Ni2O3 were investigated employing diverse techniques such as XRD, AFM, SEM and UV-Vis, respectively. The XRD technique confirms the presence of Ni2O3 nanomaterial with crystal size of 57.083 nm which indexing to the (2θ) of 31.82; this results revealed the Ni2O3 was a ph
... Show MoreThe Local and Global Corporations are suffering of managerial and financial corruption phenomena, which leads them to loss and bankruptcy. So, it is necessary to search for tools which help prevent phenomena like this, and one of these tools is (corporate governance) which represent controlling tool that contribute in reducing corruption. this study aims at modifying (corporate governance system)in order to make it suitable with Iraqi government Corporations. the study depend upon main hypothesis which is (the performance level of the strategic perspective of governance system is depending upon work according to the perspective dimensions itself. From the main conclusions:-It is possible to building a strategic perspective
... Show MoreDBN Rashid, JOURNAL OF XI'AN UNIVERSITY OF ARCHITECTURE & TECHNOLOGY, 2020
In this study, a detailed comparative analysis of four different potential energy functions is elaborated. These potential energy functions namely are Morse, Deng-Fan, Varshni, and Lennard-Jones. Furthermore, a mathematical representation for long-range region is elucidated. As a study case, four diatomic molecules (CO, N2, P2, and ScF) in their electronic ground states were chosen. Subsequently, the corresponding dissociation energy as well as some spectroscopic parameters were calculated accordingly.
The absorption spectrum for three types of metal ions in different concentrations has been studying experimentally and theoretically. The examination model is by Gaius model in order to find the best fitting curve and the equation controlled with this behavior. The three metal ions are (Copper chloride Cu+2, Iron chloride Fe+3, and Cobalt chloride Co+2) with different concentrations (10-4, 10-5, 10-6, 10-7) gm/m3. The spectroscopic study included UV-visible and fluorescence spectrum for all different concentrations sample. The results refer to several peaks that appear from the absorption spectrum in the high concentration of all metal ions solution.
... Show MoreThe novel Vierordt’s approach, or simultaneous equation method, was created and validated for the concurrent determination of vincristine sulfate (VCS) and bovine serum albumin (BSA) in pure solutions utilizing UV spectrophotometry. It is simple, precise, economical, rapid, reliable, and accurate. This method depends on measuring absorbance at two wavelengths, 296 nm and 278 nm, which correspond to the λmax of VCS and BSA in deionized water, respectively. The calibration curves of VCS and BSA are linear at concentration ranges of 10–60 μg/mL and 200–1600 μg/mL, with correlation coefficient values (R2) of 1 and 0.999, respectively. The limits of detection (LOD) and quantification (LO
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