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.
The purpose of this study is to examine the dimensions of strategic intent (SI; see Appendix 1) according to the Hamel and Prahalad model as a building for the future, relying on today’s knowledge-based and proactive strategic directions of management as long-term and deep-perspective creative directions, objective vision and rational analysis, integrative in work, survival structure and comprehensiveness in perception.
The quantitative approach was used based on research, detection and proof, as data were collected from leader
Due to increased consumption of resources, especially energy it was necessary to find alternatives characterized by the same quality as well as being of less expensive, and most important of these alternatives are characterized by waste and the fact that humancannot stop consumption. So we have consideredwaste as an alternative and cheap economic resources and by using environmental index the MIP (input materials per unit ,unit / service) is based on the grounds that the product is not the end of itselfit is a product to meet the need of a product or service, awarded a resource input and output within the five basic elements are the raw materials is ecological, Raw materials ecological, water, air and soil erosion for a
... Show MoreThis paper describes theoretical modeling of electrostatic mirror based on two cylindrical electrodes, A computational investigation has been carried out on the design and properties of the electrostatic mirror. we suggest a mathematical expression to represent the axial potential of an electrostatic mirror. The beam path by using the Bimurzaev technique have been investigated as a mirror trajectory with the aid of Runge – Kutta method. the electrode shape of mirror two electrode has been determined by using package SIMION computer program . The spherical and chromatic aberrations coefficients of mirror has been computed and normalized in terms of the focal length. The choice of the mirror depends on the op
... Show MoreSulfamethoxazole (SMX) was added to P-N,N-dimethyl amino benzaldehyde (PDAB) by condensation reaction in acidic medium to form, a yellow colored dye compound which exhibits maximum absorption (λmax) at 450.5 nm. The concentration of (SMX) was determined spectrophotometrically. The optimum reaction conditions and other analytical parameters were evaluated. In addition to classical univariate optimization, design of experiment method has been applied in optimization of the variables affecting the color producing reaction. Beer’s law obeyed in the concentration range of 0.1-10 μg.mL-1 with molar absorptivity of 5.7950×104 L.mol-1.cm-1. The limit of detection and Sandell's sensitivity value were 0.078 μ
... Show MoreThis study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study.
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The research aimed to evaluate the financial performance of the Public Company for the manufacture of medicines and medical supplies / Samarra - Iraq to know the strengths and weaknesses that affect its performance, as well as to compare its performance in the years between (2017-2019), which are characterized by security stability with its performance in previous years (2014 -2016) which is characterized by security instability, to assess the extent of its ability to achieve growth in performance, by answering the main question, what is the evaluation of the performance of the Public Company for the manufacture of medicines and medical supplies / Samarra - Iraq in the light of financial indicators?
... Show MoreThe study aims to show the correlation between inflation rates and the volume of private sector deposits in Jordan on one hand, and Amman Stock Exchange index for the period of 1999-2017. The study used the “Vector Auto Regression” model. Different types of tests are used such as: The “Johansen Co integration” test of joint integration, “Granger causality” test, the “Analysis of Variance Decomposition”, and “Impulse response Function” test.
The results showed there is a positive-one-way causal effect from Amman Stock Exchange index to inflation. Also, a one-way causal effect that comes from Amman Stock Exchange index to the size of private sec
... Show MoreDyslexia is a learning disability in which people face difficulty reading though they are intelligent and have motivation for reading. Therefore; it impacts the portion of the brain responsible for processing language. Such a condition compromises the learning efficiency of the affected person, which generally gets unnoticed. Even affected children are unaware of their state. The study investigates the knowledge and awareness of dyslexia among teachers of English in Iraqi primary schools. this study has three objectives: (i) To investigate the amount of awareness and knowledge among the primary school teachers of English in Baghdad City about dyslexia.; (ii) To examine how English teachers’ awareness of dyslexia is affected by the
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