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 study presents a practical method for solving fractional order delay variational problems. The fractional derivative is given in the Caputo sense. The suggested approach is based on the Laplace transform and the shifted Legendre polynomials by approximating the candidate function by the shifted Legendre series with unknown coefficients yet to be determined. The proposed method converts the fractional order delay variational problem into a set of (n + 1) algebraic equations, where the solution to the resultant equation provides us the unknown coefficients of the terminated series that have been utilized to approximate the solution to the considered variational problem. Illustrative examples are given to show that the recommended appro
... Show MoreLet f and g be a self – maps of a rational exterior space . A natural number m is called a minimal coincidence period of maps f and g if f^m and g^m have a coincidence point which is not coincidence by any earlier iterates. This paper presents a complete description of the set of algebraic coincidence periods for self - maps of a rational exterior space which has rank 2 .
The research aims to determine the strength of the relationship between time management and work pressure and administrative leadership, where he was taken a sample of (47) of the administrative leadership at the Higher Institute of security and administrative development in the Ministry of Interior was used questionnaire as a key tool in collecting data and information and analyzed the answers to the sample surveyed by using Statistical program (spss) in the arithmetic mean of the calculation and test (t) and the correlation coefficient, the research found the most important results: the existence of significant moral positive relationship between both time management and work pressure and administrative leadership, the leadership of th
... Show MorePurpose: To determine the impact of service encounter in stimulating voluntary customer behaviors.
- Approach / methodology: It was selected a sample of customers Bank Iraqi Trade (TBI) was (105) individual, using a questionnaire designed in the light of previous studies, was drafted scale and tested in the light of a group of statistical methods developed (reliability coefficient, reliability coefficient composite, convergence). Then test hypotheses through structural equation modeling.
- Results: The behaviors and characteristics of the service provider in effect urged bank customers to perform voluntary extra, as the service environment service encounter
The problem of the research is focused on importance limited of Iraq industrial companies in application of scientific measurements of supply chains performance, The research sought to achieve a group of goals, the most important are , identifying the strengths and weaknesses in the reality of supply chain in General Company for Cotton Industries, The data and information required are gathered from the dependence company, records through the field observations and personal interviews, the research used some quantitative indicators to measure of supply chain performance, The research reached to many conclusions , the most outstanding among them is the existence of a strong inverse correlatio
... Show MoreEconomic organizations operate in a dynamic environment, which necessitates the use of quantitative techniques to make their decisions. Here, the role of forecasting production plans emerges. So, this study aims to the analysis of the results of applying forecasting methods to production plans for the past years, in the Diyala State Company for Electrical Industries.
The Diyala State Company for Electrical Industries was chosen as a field of research for its role in providing distinguished products as well as the development and growth of its products and quality, and because it produces many products, and the study period was limited to ten years, from 2010 to 2019. This study used the descriptive approa
... Show MoreA new method for determination of allopurinol in microgram level depending on its ability to reduce the yellow absorption spectrum of (I-3) at maximum wavelength ( ?max 350nm) . The optimum conditions such as "concentration of reactant materials , time of sitting and order of addition were studied to get a high sensitivity ( ? = 27229 l.mole-1.cm-1) sandal sensitivity : 0.0053 µg cm-2 ,with wide range of calibration curve ( 1 – 9 µg.ml-1 ) good stability (more then24 hr.) and repeatability ( RSD % : 2.1 -2.6 % ) , the Recovery % : ( 98.17 – 100.5 % ) , the Erel % ( 0.50 -1.83 % ) and the interference's of Xanthine , Cystein , Creatinine , Urea and the Glucose in 20 , 40 , 60 fold of analyate were also studied .