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.
Mobile ad hoc network security is a new area for research that it has been faced many difficulties to implement. These difficulties are due to the absence of central authentication server, the dynamically movement of the nodes (mobility), limited capacity of the wireless medium and the various types of vulnerability attacks. All these factor combine to make mobile ad hoc a great challenge to the researcher. Mobile ad hoc has been used in different applications networks range from military operations and emergency disaster relief to community networking and interaction among meeting attendees or students during a lecture. In these and other ad hoc networking applications, security in the routing protocol is necessary to protect against malic
... Show MoreIn this paper, we introduced a mathematical model for Iraqi Airways Company about evaluating its objectives and strategies. First, we studied Iraqi Airways schedules with different departure cities for each airline path. Then, we applied some fuzzy integrals for determining the best airline path.
Binary relations or interactions among bio-entities, such as proteins, set up the essential part of any living biological system. Protein-protein interactions are usually structured in a graph data structure called "protein-protein interaction networks" (PPINs). Analysis of PPINs into complexes tries to lay out the significant knowledge needed to answer many unresolved questions, including how cells are organized and how proteins work. However, complex detection problems fall under the category of non-deterministic polynomial-time hard (NP-Hard) problems due to their computational complexity. To accommodate such combinatorial explosions, evolutionary algorithms (EAs) are proven effective alternatives to heuristics in solvin
... Show MoreFerns are considered as important medical herbs. They produce a wide range of secondary metabolites that could be useful in treating different diseases. However, they still remain underexplored in medical aspects in Iraq. Hence, the purpose of this study was to identify alkaloids components in the methanol extracts of four fern species (Asplenium ceterach L., A. scolopendrium L., Cheilanthes pteridioides (Richard) C. Chr. from Malakan region in Erbil Governorate and Equisetum ramosissimum Desf. from Chemi Rezan in Sulaimaniyah Governorate, of northen Iraq during March - June 2018. The research was conducted by using High performance liquid chromatography (H
... Show MoreThe 2D imaging survey was conducted across an unknown K- 3 cavity that is located in Haditha area-Western Iraq.2D measurements are collected along two intercrossing traverses above the cavity with 105m length of each one. Dipole-dipole array is performed with n-factor of 6 and a-spacing equals to 5m. The inverse models of 2D imaging technique showed clearly that the resistivity contrast between the anomalous part of cavity and background resistivity of rocks is about 800:100 Ωm .In addition, the invers models showed that the depth from ground surface to the upper roof of cavity approximately equals to 11m near the cavity operator. So, the K-3 cavity is well defined from 2D imaging with Dipole –dipole array in comparison with the actua
... Show MoreIn this work, multilayer nanostructures were prepared from two metal oxide thin films by dc reactive magnetron sputtering technique. These metal oxide were nickel oxide (NiO) and titanium dioxide (TiO2). The prepared nanostructures showed high structural purity as confirmed by the spectroscopic and structural characterization tests, mainly FTIR, XRD and EDX. This feature may be attributed to the fine control of operation parameters of dc reactive magnetron sputtering system as well as the preparation conditions using the same system. The nanostructures prepared in this work can be successfully used for the fabrication of nanodevices for photonics and optoelectronics requiring highly-pure nanomaterials.
Mixed phase rutile/anatase of TiO2 was prepared and studied by a closed field DC magnetron sputtering configuration (CFDCMS). It was found that the contents of rutile increased from the ratio of 38% to 53% as the deposition time increased from 3.5 hours to 4.5 hours.
The photocatalytic activity of the mixed phase rutile/anatase TiO2 was measured by monitoring the degradation of the blue methylene dye in an aqueous solution, under exposure to UV-radiation, using UV-vis absorption spectroscopy. It was proven that the photocatalytic activity in the mixed phase (TiO2) is a function of rutile content reaching a maximum value at 53% rutile. Thus, the effect of synergy between anatase- TiO2 and rutile- TiO2 was observed. It was observed that
Cr2O3 thin films have been prepared by spray pyrolysis on a glass substrate. Absorbance and transmittance spectra were recorded in the wavelength range (300-900) nm before and after annealing. The effects of annealing temperature on absorption coefficient, refractive index, extinction coefficient, real and imaginary parts of dielectric constant and optical conductivity were expected. It was found that all these parameters increase as the annealing temperature increased to 550°C.