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.
Abstract
The grey system model GM(1,1) is the model of the prediction of the time series and the basis of the grey theory. This research presents the methods for estimating parameters of the grey model GM(1,1) is the accumulative method (ACC), the exponential method (EXP), modified exponential method (Mod EXP) and the Particle Swarm Optimization method (PSO). These methods were compared based on the Mean square error (MSE) and the Mean Absolute percentage error (MAPE) as a basis comparator and the simulation method was adopted for the best of the four methods, The best method was obtained and then applied to real data. This data represents the consumption rate of two types of oils a he
... Show MoreThis research discusses the verbal follow phenomenon in Al-Amali Abi Al-Qali’s book (seq.356 Hijri). It aims to limit the examples of this phenomenon in the book, and examine it phonologically. Accordingly, the researcher adopted the analaytical descriptive approach, taking into account Al-Rawi’s letter when ordering the verbal follow-based examples, and the order they took in the book in question. The purposes behind this phonological study of verbal follow in Al-Amali’s book are to: reach the sounds which Arabs prefer in the process of following, confirm different beautiful and desirable senses, have easy and speedy pronunciation, maintain harmony between adjacent sounds, count the sounds that occur at the beginning of the
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The current research is attempt to test the reflection of the lean management on the human resources management practices of two of the most important communication companies operating in Iraq (`Zain & Asia cell), The research aims to Determine the extent of adoption of the lean management approach in the two researched companies, as it improving human resource management practices. The research problem represented in the existence of lack of in some aspects of the application the lean management approach in service sector and neglecting the impact of its tools on the human resource management practices. For this purpose three principle research hypotheses has been formulated, first there is a correlation rel
... Show MoreThis research aims to find out the extent the reflection of tacit knowledge dimensions (experience, skill, intuition, the ability to think) on Organizational performance of the offices of inspectors general dimensions (internal processes, growth and learning the focus, the focus on the customer) and the measurement and analysis of the type of impact the tacit knowledge of auditors on performance Organizational in inspectors general offices, the research seeks to diagnose the extent of awareness of Office Management knowledge implicit and the attention span of the administration in determining levels and performance levels, and the resolution means the main information-gathering adopted by the researcher, which, as well as his exp
... Show MoreAutorías: Mustafa Abdulamir Hussain, Ahmed Sebeaatea Almujamay, Riyadh khaleel khammas. Localización: Revista iberoamericana de psicología del ejercicio y el deporte. Nº. 5, 2022. Artículo de Revista en Dialnet.
The present paper discusses morphological and syntactic structures of time in Russian language. The morphological and syntactic structures are considered part component of time category in Russian language.
The morphological categories of time are formed through a various types of expressions .Tenses generally express time relative to the moment of speaking. In some contexts, however, their meaning may be relativized to a point in the past ,present or future which is established in the discourse .Some languages have different verb forms or constructions and that are opposed in meaning not in syntactic category. Hence, the present study traces and compares the syntacti
... Show MoreProgesterone is highly used in pregnant women as therapeutic agent to maintain and support pregnancy. To explore the effects of progesterone usage allover gestation till 7days postnatally on mice offspring ovaries development and anogenital distance. Ten pregnant mice were equally divide into control group that was injected with sesame oil which is used as a solvent for progesterone and treated group that is daily intraperitoneally injected with progesterone (dissolved in sesame oil 1: 10) at dose 10.2 mg/kg (the equivalent human dose) all through gestation till7day postnatal then sacrificed and measuring the anogenital distance (the distance between anus and genital papilla). Histological slides were prepared, and Diameters of the ovary, p
... Show MoreThe present research aims to identify thecorrelation between cognitive motivation andthe trend towards the teaching profession among students of the Department of Chemistry in theFaculty of Education for Pure Sciences - Ibn al-Haytham, as well as to identify the differences in the relationship according to the variable type (male, female). The measures of cognitive motivation and the trend towards the teaching profession were applied, using pearson's correlation coefficient,t-testfor one sample, andthe t-test of two separate samples.
The aim of the research is to demonstrate the impact of organizational diversity management on achieving success, The problem of research is to create an appropriate work environment that stimulates everyone regardless of each dimension of diversity, So as to reach the best levels of success, The importance of research is to identify how the organization in question can manage organizational diversity effectively and contribute to its success, The research started from two main hypotheses which were derived from sub-hypotheses to identify the correlation and influence between the search variables by analyzing the answers of the research sample which included (81)
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