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.
In front of the serious deterioration of the elements of the environment, new convictions arose the need to integrate into the global environmental concerns as being one and the issue of shared responsibility and the impact of this conviction, the evolution of the environment protection law in many countries, including Algeria. Due to the multiplicity of perceptions about the environmental result of multiple scientific disciplines, the legislative concept emerged to protect the environment, which includes prevention and rational management and conservation and restoration and repair.
Environmental planning for the various governments and countries aims to avert disasters and achieve the
... Show MoreHuman beings have an innate and natural aim to achieve their self-interests and to show their ability to overcome challenges in a better way, therefore the move towards self determination is expressed by intrinsic motivation. The desire of absorbing in this task is to enjoy the task in it self and benefitting from it such a motivation is the desire rooted in human nature to judge and choose in which individual is conscious in his self, abilities and adequacy that help him in control the different situations of life passed by him. His choices and actions are voluntary and non-restricted to intervention or external control because control is inner and subjective, while his behavior is self-regulated with the feeling of
... Show MoreThe present work presents design and implementation of an automated two-axis solar tracking system using local materials with minimum cost, light weight and reliable structure. The tracking system consists of two parts, mechanical units (fixed and moving parts) and control units (four LDR sensors and Arduino UNO microcontroller to control two DC servomotors). The tracking system was fitted and assembled together with a parabolic trough solar concentrator (PTSC) system to move it according to information come from the sensors so as to keep the PTSC always perpendicular to sun rays. The experimental tests have been done on the PTSC system to investigate its thermal performance in two cases, with tracking system (case 1) and without trackin
... Show MoreThe PbSe alloy was prepared in evacuated quarts tubs by the method of melt quenching from element, the PbSe thin films prepared by thermal evaporation method and deposited at different substrate temperature (Ts) =R.T ,373 and 473K . The thin films that deposited at room temperature (R.T=303)K was annealed at temperature, Ta= R.T, 373 and 473K . By depended on D.C conductivity measurements calculated the density of state (DOS), The density of extended state N(Eext) increases with increasing the Ts and Ta, while the density of localized state N(Eloc) is decreased . We investigated the absorption coefficient (?) that measurement from reflection and transmission spectrum result, and the effect of Ts and Ta on it , also we calculated the tai
... Show MoreThis investigation was conducted to recognize the structure for (RHETI version 2.5 1999) by using exploratory and confirmatory factor analysis. Sample of (620) student of Al-Mustansrya University were administered the (RHETI).
The data of their responses was analyzed by using (PAF) and oblique rotating .
The findings explored (9) factors as one factor for each type and (184) items were loaded by the factors: (60) item for feeling center, (61) items for instinctive center and (63) items for thinking center.
Results of confirmatory factorial analysis supported a model designed by the researcher depended upon a theoretical views of Riso and Hudson
... Show MoreThe current research seeks to identify the most important humanitarian issues of a sacred and very important group in all the heavenly religions and human societies, namely the elderly, to identify their significant problems and health problems, and What are the effects of these problems on their mental health and which is the ultimate goal of human resources in All parts of the world? The study relied on what is available from the sources in the literature starting from the messages of heaven and the Islamic religion followed with humanitarian, social, legal and psychological postulates. The research included four systematic chapters included the definition research and identification of the problem, importance, objectives and terminolo
... Show MoreEnrollment in kindergarten child accomplishes many positive aspects, that’s what Im sure a lot of modern educational trends in child education preschool in the importance of exposing children to a variety of sensory stimuli that contribute to impart a range of sound concepts.
Current research aims to know:
1.the level of sensory perception in the first primary grade students a sample search.
2.differences in perception of elementary first-graders with variable gender male, female)) 3.differences in perception of the first primary grade students attending and not attending kindergarten in accordance with variable attendance (attending, not attending).
school students (first grade) from attendi
... Show MoreProsthetic hands are compensatory devices for the hand amputees as a result of injury, various accidents or birth deformities, types of prosthetic hand vary depending on the mechanism they operate and how they perform. There are common types in use that are characterized by their complex mechanisms, which are difficult for the amputee to use or exclude use because of their high cost, therefore the aim of this research is to design an artificial hand that is suitable in terms of simplicity of use and low cost and similar to a natural hand with regard to dimensions and shape that operated in the mechanism of links. This research involves Stress and strain analysis of the prosthetic hand and its fingers that modelled from (Petg CR)
... Show MoreThe study showed flow rates and the interaction between the settlements served by applying the model of gravity theory to measure depending on the number of the population between city Najaf and the rest of the other settlements served and using three functions of disability, time and cost, as recorded an increase in the interaction index with some settlements like them Kufa, Abbasid and Manathira, while the indicator contrast was in other settlements, either when the application of the gravity model depending on trips and socio-economic characteristics accuracy rate was more pronounced.
In this paper, three approximate methods namely the Bernoulli, the Bernstein, and the shifted Legendre polynomials operational matrices are presented to solve two important nonlinear ordinary differential equations that appeared in engineering and applied science. The Riccati and the Darcy-Brinkman-Forchheimer moment equations are solved and the approximate solutions are obtained. The methods are summarized by converting the nonlinear differential equations into a nonlinear system of algebraic equations that is solved using Mathematica®12. The efficiency of these methods was investigated by calculating the root mean square error (RMS) and the maximum error remainder (𝑀𝐸𝑅n) and it was found that the accuracy increases with increasi
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