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 synthesis of [1,2-diaminoethane-N,N'-bis(2-butylidine-3- onedioxime)] [II2L] and its cobalt(II), nickel(II), copper(II), palladium(II), platinum(II, IV), zinc(II), cadmium(II) and mercury(II) complexes is reported. The compounds were characterised by elemental analyses, spectroscopic methods [I.R, UV-Vis, ('H NMR. and EI mass for H2L)], molar conductivities, magnetic moments. I.R. spectra show that (H2L) behaves as a neutral or mononegative ligand depending on the nature of the metal ions. The molar conductance of the complexes in (DMSO) is commensurate with their ionic character. On the basis of the above measurements, a square planar geometry is proposed for NOD, Pd(II), and Pt(II) complexes, and an octahedr-al structure with trans
... Show MoreComplexity is the inherent characteristic of contemporary organizations. It is characterized by the intertwining and expansion of its relations, by the severe disorder and rapid change in its environment, which makes it suffer from a state of uncertainty in determining the direction of its future or the assessment of the rules governing its paths. All organizations tend to evolve with increasing sophistication, And to take measures that contribute to the simplification of the system as it moves towards complexity, allowing the administration to easily control its movement and directions, and the problem of complexity in the university is based on the entanglement and overlap in the goals and processes betwe
... Show MoreThe research aims to prepare a preliminary feasibility study that shows the importance of preliminary feasibility study in investment decision making, carrying out of the local demand of service provided in accordance with international standards and statement of investment opportunities available to the private sector in several investment methods. In order to reach the objectives of the study was adopted as a method of partial analysis at the level of economic unity through the study demand, supply, costs, economic and social profitability.
The health sector in Iraq is one of the service sectors facing today a continuous deficiency
... Show MoreFive novel nickel, iron, cobalt, copper, and mercury complexes were synthesized from tetraazamacrocyclic Schiff base ligand (L), which were derived from 3-(4-(dimethyl amino) benzylidene) pentane-2,4-dione and 1,2- diaminocyclohexane in a 2:2 molar ratio. Many physico-chemical and spectroscopic techniques, including melting point, 1HNMR, 13CNMR, elemental analysis, molar conductance, magnetic susceptibility, UV-Vis, FT-IR, and thermogravimetric analysis (TGA), were used to characterize the Schiff base ligand and all metal complexes. The octahedral geometry of all the complexes [MLCl2] is confirmed by spectroscopic analyses. All substances' biological properties, such as their in vitro antioxidant activity or level of free radical scavenging
... Show MoreThe present study is designed to diagnose the giardiasis from cattle and patients with diarrhea arrivals to Maternity and Childhood Teaching Hospital and General Education Hospital in Al-Qadisiya Governorate by using direct wet smear method as well as knowledge of the rate of prevalence of giardiasis in Al- Diwaniyah province, and study the effect of age, sex and nature of residence in the proportions of infection and investigate the genotypes of Giardia lamblia from human and animal feces ,100 samples were collected (50 stool samples of human and 50 feces samples of cattle). In human, the result showed that the infection rate was 54% (27). The age group of 2-4 years showed the highest rate of infection (40.7%), while children aged 8-10
... Show MoreMicrobial fuel cell is a device that uses the microorganism metabolism for the production of electricity under specific operating conditions. Double chamber microbial fuel cell was tested for the use of two cheap electrode materials copper and aluminum for the production of electricity under different operating conditions. The investigated conditions were concentration of microorganism (yeast) (0.5- 2 g/l), solutions temperature (33-45 oC) and concentration of glucose as a substrate (1.5- 6 g/l). The results demonstrated that copper electrode exhibit good performance while the performance of aluminum is poor. The electricity is generated with and without the addition of substrate. Addition of glucose substrate
... Show MoreIn this paper, a new procedure is introduced to estimate the solution for the three-point boundary value problem which is instituted on the use of Morgan-Voyce polynomial. In the beginning, Morgan-Voyce polynomial along with their important properties is introduced. Next, this polynomial with aid of the collocation method utilized to modify the differential equation with boundary conditions to the algebraic system. Finally, the examples approve the validity and accuracy of the proposed method.
Rwanga (view) movement is a new Kurdish poetry movement. Some poets and modern storywriters published a manifest in 1970. They have made a group of changes in the content and appearance of Kurdish poetry. They were under the influence of western literature schools such as Surrealism, Dadaism and Existentialism. Likewise, the impact of the new Arabic literature that appeared by the end of 1960s on them was obvious as they were imitating such literatures. Nevertheless, the condition of Kurdistan at that time was in need of a new literature to express that new stage. Sherko Bekas was one of those poets who became the dynamo of the poetic movement in which the rebellion spirit was embodied in the modern way of dealing with culture, rhyme, rh
... Show MoreA new efficient Two Derivative Runge-Kutta method (TDRK) of order five is developed for the numerical solution of the special first order ordinary differential equations (ODEs). The new method is derived using the property of First Same As Last (FSAL). We analyzed the stability of our method. The numerical results are presented to illustrate the efficiency of the new method in comparison with some well-known RK methods.