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 current study is concerned over the benefits from our Prophet ' Surah , these benefits are seven which are : the first : ( The losing , disappointment , weakness in the affairs of those disbelievers ,the second : showing the affairs of the believers in respect to integrity , forgiveness and rest, the third : Indicating the big difference between the believers and disbelievers , each team has his own characteristics that being distinguished from the other, I have explained the benefit that the disbelievers are in a difficult
... Show MoreGoal of research is to investigate the impact of the use of effective learning model in the collection of the fourth grade students/Department of physics in the material educational methods and the development of critical thinking .to teach this goal has been formulated hypothesis cefereeten zero subsidiary of the second hypothesis .To investigate the research hypothesis were selected sample of fourth-grade students of the department of physics at the univers
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Abstract
Rayleigh distribution is one of the important distributions used for analysis life time data, and has applications in reliability study and physical interpretations. This paper introduces four different methods to estimate the scale parameter, and also estimate reliability function; these methods are Maximum Likelihood, and Bayes and Modified Bayes, and Minimax estimator under squared error loss function, for the scale and reliability function of the generalized Rayleigh distribution are obtained. The comparison is done through simulation procedure, t
... Show MoreThis research aimed to evaluate the level of readiness to teach science in the light of the information, media, and technology skills among undergraduate students at the Faculty of Edu-cation, King Khalid University. To achieve this goal, a descriptive and analytical approach was used. A list of readiness to teach science was prepared in the light of Information, media, and technology skills, and in the light of this list, a cognitive test, observation sheet, and attitude scale were prepared to assess readiness to teach science in its three aspects, cognitive, behavioral, and emotional. The sample of the research consisted of (42) students enrolled in field training courses at the sixth, seventh and eighth levels. Research tools were app
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This research aims to apply the Performance Focused Activity Based Costing System in the offices of scientific and advisory services at the University of Technology for the purpose of measuring the cost of services provided by these offices in order to reduce costs. To test the hypothesis of the research, the research was applied in the consulting offices of the University of Technology through the financial statements for the year ending 12/31/2017 of the Scientific and Consulting Services Office of the University of Technology, because the data of these years were issued and audited by the Federal Office of Financial Supervision.
A number of
... Show MoreThis study includes the manufacture of four ternary alloys represented S60Se40-XPbX with weight ratios x = 0, 10, 20, and 30 by the melting point method. The components of each alloy were mixed separately, then placed in quartz ampoules and vacuumed out with a vacuum of roger that 10−4 Torr. The ampule was heated in two stages to avoid sudden dissipation and precipitation of selenium on the inner mass of the quartz tube. The ampoule was gradually heated and kept at 450°C for approximately 4 hours followed by 950°C for 10 hours.at a rate of 10 degrees Celsius, the temperature of the electric furnace
In this paper, a procedure to establish the different performance measures in terms of crisp value is proposed for two classes of arrivals and multiple channel queueing models, where both arrival and service rate are fuzzy numbers. The main idea is to convert the arrival rates and service rates under fuzzy queues into crisp queues by using graded mean integration approach, which can be represented as median rule number. Hence, we apply the crisp values obtained to establish the performance measure of conventional multiple queueing models. This procedure has shown its effectiveness when incorporated with many types of membership functions in solving queuing problems. Two numerical illustrations are presented to determine the validity of the
... Show MoreRepresent a topic occupational safety and health management is one of the priorities of the loading organization in the business environment ,and one of the requirement for the success and its impact on the productivity of workers and their performance in an appropriate working environment .The international responses to the problems that accompany the technological and industrial development of the business environment are the issuance of ISO 45001:2018 aimed at providing an appropriate framework for controlling risks , reducing injuries and work accidents and improving work performance ,after realizing the environmental relationship between safe and sound work with competition .The search’s issue is represented with the exist
... Show MoreThe compound 2,2'-(((1H-benzo(d)imidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol) was reacted with benzyl bromide to afford compound (1) which used as row material to prepare a series of compounds through condensation reaction, the starting compound were reacted with tosyl chloride to protect the OH group to afford compound 2, then reacted benzyl bromide to produce compound (2), then the compound (2) treated with three compounds ( 2-mercaptobenzthiazole, 2-mercaptobenimidazol and 2-chloromethyl benzimidazole) to form compounds 3a,b, 4a,b and 5a,b respectively. In the another step the click reaction of compound 2,2'-(((1H-benzo(d)imidazol-2-yl)methyl)azanediyl)bis(ethan-1-ol) with Propargyl bromide produce compound 6 which reacted
... Show MoreA phytoremediation experiment was carried out with kerosene as a model for total petroleum hydrocarbons. A constructed wetland of barley was exposed to kerosene pollutants at varying concentrations (1, 2, and 3% v/v) in a subsurface flow (SSF) system. After a period of 42 days of exposure, it was found that the average ability to eliminate kerosene ranged from 56.5% to 61.2%, with the highest removal obtained at a kerosene concentration of 1% v/v. The analysis of kerosene at varying initial concentrations allowed the kinetics of kerosene to be fitted with the Grau model, which was closer than that with the zero order, first order, or second order kinetic models. The experimental study showed that the barley plant designed in a subsu
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