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 cross section evaluation for (α,n) reaction was calculated according to the available International Atomic Energy Agency (IAEA) and other experimental published data . These cross section are the most recent data , while the well known international libraries like ENDF , JENDL , JEFF , etc. We considered an energy range from threshold to 25 MeV in interval (1 MeV). The average weighted cross sections for all available experimental and theoretical(JENDL) data and for all the considered isotopes was calculated . The cross section of the element is then calculated according to the cross sections of the isotopes of that element taking into account their abundance . A mathematical representative equation for eac
... Show MoreCultured fruits of theCorundum Coriandrum sativum were sown On 11/11 / 2008 in basins containing 15 kg of soil (Silty Loam) .Fruits were divided into two parts the first was soaked in normanl water and the second was magnetized for a period of 24 hours Irrigation was up to (75% of capacity field.Two types of water (normal water and magnetized water)with three repetitions were used the access to magnetic water was supplied from a special electric device. Recorded measurements were plant height the number of stems / plant, weight of plant, number of flowers, 1000 seed weight) during the cultivation period, which ended on 11/5/2009. Results indicated the absence of any effect of magnetic water on plant growth of Fenugreek while seeds tre
... Show MoreIn this paper, a new approach was suggested to the method of Gauss Seidel through the controlling of equations installation before the beginning of the method in the traditional way. New structure of equations occur after the diagnosis of the variable that causes the fluctuation and the slow extract of the results, then eradicating this variable. This procedure leads to a higher accuracy and less number of steps than the old method. By using the this proposed method, there will be a possibility of solving many of divergent values equations which cannot be solved by the old style.
A new method for determination of allopurinol in microgram level depending on its ability to reduce the yellow absorption spectrum of (I-3) at maximum wavelength ( ?max 350nm) . The optimum conditions such as "concentration of reactant materials , time of sitting and order of addition were studied to get a high sensitivity ( ? = 27229 l.mole-1.cm-1) sandal sensitivity : 0.0053 µg cm-2 ,with wide range of calibration curve ( 1 – 9 µg.ml-1 ) good stability (more then24 hr.) and repeatability ( RSD % : 2.1 -2.6 % ) , the Recovery % : ( 98.17 – 100.5 % ) , the Erel % ( 0.50 -1.83 % ) and the interference's of Xanthine , Cystein , Creatinine , Urea and the Glucose in 20 , 40 , 60 fold of analyate were also studied .
A new ligand N-((4-(phenylamino) phenyl) carbamothioyl) acetamide (PCA) was synthesized by reaction of (4-amino di phenyl amine) with (acetyl isothiocyante) by using acetone as a solvent. The prepared ligand(PCA) has been characterization by elemental analysis (CHNS), infrared(FT-IR),electronic spectral (UV-Vis)&1H,13C- NMR spectra. Some Divalent Metal ion complexes of ligand (PCA) were prepared and spectroscopic studies by infrared(FT-IR), electronic spectral (UV-Vis), molar conductance, magnetic susceptibility and atomic absorption. The results measured showed the formula ofFall prepared complexes were [M (PCA)2 Cl2] (M+2 = Mn, Co, Ni, CU, Zn, Cd &Hg),the proposed geometrical structure for all complexes wereeoctahedral.
Polyimides are widely used in high-temperature plastics, adhesives, dielectrics, photoresists, nonlinear optical materials, separation membrane materials, and Langmuir-Blodgett (LB) films. They are commonly regarded as the most heat-resistant polymers. This work involved the synthesis of a new bismaleimide homopolymer and copolymer by performing many steps. The synthesis of compound (1) (bis [4-(amino phenyl) Schiff base] tolidine) via condensation of o-tolidine with two moles of 4-aminoacetophenone. Secondly, compound (1) was combined with maleic anhydride to form compound (2) (4, 4ˉ-bis[4-(N-maleamic acid) phenyl Schiff base] toluidine). Thirdly, a dehydration reaction was carried out affording compound (3) (4,4ˉ-bis [4-(N-maleimidyl
... Show MorePrecision irrigation applications are used to optimize the use of water resources, by controlling plant water requirements through using different systems according to soil moisture and plant growth periods. In precision irrigation, different rates of irrigation water are applied to different places of the land in comparison with traditional irrigation methods. Thus the cost of irrigation water is reduced. As a result of the fact that precise irrigation can be used and applied in all irrigation systems, it spreads rapidly in all irrigation systems. The purpose of the Precision Agriculture Technology System (precision irrigation) , is to apply the required level of irrigation according to agricultural inputs to the specified location , by us
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