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 attempts to address the importance of communicative digitization in the field of various arts for the sake of continuity of shopping and aesthetic, artistic and intellectual appreciation of artistic achievements by the recipient on various places of their residence in light of the COVID 19 crisis, and to highlight the importance of the plastic arts of the Iraqi painter exclusively and how it expresses in a contemporary way the environment or life reality in Iraq in light of this crisis. With all its implications affecting the life reality from various aspects and methods of its negative and positive employment. As for the research procedures, the researcher reviewed the research methodology represented by the descriptive ana
... Show MoreThe current research aims to find out the role of transformational leadership in decision-making wise, to cope with the decline in some of the banking performance indicators as a result of the absence of the modern concept of the leadership of those so-called B (Transformational Leadership) and preventing benefit from the advantages in the banks, and I test the research on a sample of the Iraqi private banks through applied to a sample (77) Mdermvud and Associate Director and Advisor to the Chairman of the Department, the distributors (7) banks, and used the head of the questionnaire as a tool to collect data and information. For the purpose of access to the results, the research sought to test two hypotheses two main hypotheses sub pop
... Show MoreB Saleem, H Alwan, L Khalid, Journal of Engineering, 2011 - Cited by 2
importumt educational institution as (kindergartens) need teachers which qualified ownes modalities in their education for children , as Marzanu method in a way of learning and own methods of crisis management, because the teachers that own those styles of learning ginekindergarten children knowledge and the childrenIeaving based on theMeaing and knowledge and integration of their information, And teachers that earn methods of crisis management provide for the children of the kindergarten security within the educational institution which in turn affect the growth and development of the Child and then abilities, health physical, mental, psychological …etc.., The aims of the current research have identified to recognize: 1- the dimension
... Show MoreThe species of Cr (III), Cr (VI) in biological samples and V(IV), V(V) in foods & plants samples were determined by spectrophotometric methods. Integrated spectral studies of complexes [Cr (III, VI)-DPC], [Cr (VI)-bipy], [VO-SH], [V (V)-8-HQ] which included a study of the optimum conditions for the complexes formation by the investigation of the chemical and physical variables affecting each complex formation, the nature of complexes, the preparation of calibration curves of the complexes and treated the resulted data by modern statistical methods and study the interfering species. Interferences were removed to explain the reactions thermodynamically by determining Ecell, Keq. and ∆G values and includes a study of
... Show MoreThis study was conducted to identify the health status of children's nurseries in the city of Baghdad and to identify improper dietary habits practiced by these children have shown the results of this study that the same proportion of childhood diarrhea disease research and infections
After looking at the books of the first two grammarians, may God have mercy on them and reward them for what they have provided us with the rules of service to the Book of God and service to Arabic, we must highlight some of the things that the grammarians wanted to clarify, which did not come out of what they proved, but we are working on the statement of the issuance of the passport Provisions from the syntactic industry, and whether it is intended to prove a rule is not very added to the statement of speech, and we know that language, any language was the function of understanding; therefore they said: (speech is a useful word that indicates the benefit improves silence on them), and this concept between Grammatical controls and conte
... Show MoreIn this research, Zinc oxide (ZnO)/epoxy nanocomposite was synthesized by simple casting method with 2wt. % ZnO concentration. The aim of this work was to study the effect of pH and composite dosage on the photocatalytic activity of ZnO/ epoxy nanocomposite. Scanning electron microscopy (SEM) technique images proof the homogeneous distribution of ZnO nanoparticles in epoxy. A synthesized nanocomposite samples were characterized by Fourier Transform Infrared spectrometer (FTIR) measurements. Two spectra for epoxy and 2wt.% ZnO/epoxy nanocomposites were similar and there are no new bonds formed from the incorporation of ZnO nanoparticles. Using HCl and NaOH were added to Methylene blue (MB) dye (5ppm) to gat pH values 3 and 8. The degradat
... Show MoreChelating agents were used in a chelation therapy to detoxify heavy metals and toxins and convert them to an inactive form which was excreted out of the body. Nickel is one of these toxic heavy metal when presented in a high values over its allowable limit. This work studies the complexation of some amino acid (Glycine, Histidine, and Arginine) with nickel (II) ion and compare the result with complexation of EDTA (the synthesized amino acid) used in the chelation therapy. Our experiment were performed in a phosphate buffer of PH (7.2) and in a different temperature (283, 288,293, 298, 303)K . The results show a high tendency for these amino acid to nickel ion with an equilibrium constant in arrange of [KNi(II)-EDTA(17.2×108) > KNi(II
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