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 rapid change in economic is a serious challenge facing all countries around the world, even developed ones. This challenge is increasing as the world enters the age of knowledge in which different knowledge and technologies have emerged and the distance between the emergence of scientific knowledge and its actual application on the ground has been reduced as well as the growing role of science and technology in community development. One of the most important technology amongst these technologies is nanotechnology, where this technology plays a major role in the development of products and modern devices and reduces cost with quality improvement. This technology is cross-cultural, requires a comprehensive knowledge structure and depe
... Show MoreErbil city is located in the northern Iraq with a population of over one million people. Due to water crises farmers usually use wastewater and well water for the agricultural production. In this study six stations were designed to sample waste water and three from well water to define waste water and ground water characteristics. In this study, Residual Na+ Carbonate, Mg++ hazard, salinity hazard, Kelley index, %sodium, total hardness, permeability index, potential salinity, sodium adsorption ratio, and Irrigation Water Quality Index (IWQI) were determined. The order of average cation concentrations in water was Mg2+> Ca2+ > Na+ > K+. While the proportion of main
... Show MoreThe experimental and theoretical methods were studied for inhibition of the corrosion titanium in HCl by using neomycin sulfate drug. The results of neomycin sulfate drug had good corrosion protection for titanium in hydrochloric acid and the inhibition efficiency (%IE) increasing with increasing concentration of drug because the neomycin sulfate drug had adsorption from acid solution on surface of titanium metal. The program of hyperchem-8.07 was used for theoretical study of the drug by molecular mechanics and semi-empirical calculations. Quantum chemical was studied drug absorption and electron transferred from the drug to the Titanium metal, also inhibition potentials of drug attachment with the (LUMO-HOMO) energy gap,
... Show MoreIn this work, the fusion cross section , fusion barrier distribution and the probability of fusion have been investigated by coupled channel method for the systems 46Ti+64Ni, 40Ca+194Pt and 40Ar+148Sm with semi-classical and quantum mechanical approach using SCF and CCFULL Fortran codes respectively. The results for these calculations are compared with available experimental data. The results show that the quantum calculations agree better with experimental data, especially bellow the Coulomb barrier, for the studied systems while above this barrier, the two codes reproduce the data.
Objective: to evaluate the benefit of coverage of
the urethral repair by dorsal dartos flap as a second
layer for preventing fistula and V like incision on
the tip of the glans for preventing meatal stenosis.
Patients and Methods:
Forty five children included in this study age
ranged ( 11 months – 7 years), they underwent
hypospadias repair between December 2008 to
March 2012, all cases with distal hypospadias,
same technique used for all patients, a combination
of techniques used for reconstruction starting
withtubularized incised plate urethroplasty with deepithelialized
or stripping of the skin from both
sides of U shaped incision surrounding the urethral
plate, adding a V like incision on t
The subject of dumping is considering today one of the subjects in which form an obstruction arise in front of the cycle of growth for some countries , such as the study of dumping is capturing a large attention by the competent because either a big role and effect in growing the economies of nations then the subject of dumping became a field turn around its sides many measures and laws … and may be done resorting to by many states of the world to anti-dumping as approach of determent weapon delimit the impact of dumping and gives the national agriculture sector the opportunity for rising and growing so this section of international economics is capturing a special importance and represent in same time an important
... Show MoreIn the present work, Uranium (238U), Thorium (232Th) and Potassium (40K) specific activity concentration in (Bq/kg) was measured in five different types for wheat flours that are available in the Iraqi markets. The gamma spectrometry method with an NaI (Tl) detector has been used for radiometric measurements. Calculations of radium equivalent activity, annual effective dose equivalent, external hazard index (Hex), internal hazard index (Hin), representing gamma index and gamma dose rate in all flour samples were 17.98132 Bq/kg, 0.0100334, 0.04502, 0.04857, 0.06872, 0.125883 and 8.181244 respectively. It is found that the average of specific activity concentration of wheat flour sam
... Show MoreOne of the most important virulence factors in Pseudomonas aeruginosa is biofilm formation, as it works as a barrier for entering antibiotics into the bacterial cell. Different environmental and nutritional conditions were used to optimize biofilm formation using microtitre plate assay by P. aeruginosa. The low nutrient level of the medium represented by tryptic soy broth (TSB) was better in biofilm formation than the high nutrient level of the medium with Luria Broth (LB). The optimized condition for biofilm production at room temperature (25 °C) is better than at host temperature (37 °C). Moreover, the staining with 0.1% crystal violet and reading the biofilm with wavelength 360 are considered essential factors in
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