Off-nucleus isotropic magnetic shielding (σiso(r)) and multi-points nucleus independent chemical shift (NICS(0-2 Å)) index were utilized to find the impacts of the isomerization of gas-phase furfuraldehyde (FD) on bonding and aromaticity of FD. Multidimensional (1D to 3D) grids of ghost atoms (bqs) were used as local magnetic probes to evaluate σiso(r) through gauge-including atomic orbitals (GIAO) at density functional theory (DFT) and B3LYP functional/6-311+G(d,p) basis set level of theory. 1D σiso(r) responses along each bond of FD were examined. Also, a σiso(r) 2D-scan was performed to obtain σiso(r) behavior at vertical heights of 0–1 Å above the FD plane in its cis, transition state (TS) and trans forms. New techniques for evaluating 2D σiso(r) cross-sections are also included. Our findings showed that bonds in cyclic and acyclic parts of FD are dissimilar. Unlike the C−O bond of furanyl, the C=O bond of the formyl group is magnetically different. C−C and C−H bonds in furanyl are found similar to those in aromatic rings. A unique σiso(r) trend was observed for the C2−C6 bond during FD isomerization. Based on NICS(0-2 Å) values, the degree of aromaticity follows the order of cis FD
The charge density distributions of 10 B nucleus are calculated using the
harmonic oscillator wave functions. Elastic and inelastic electron scattering
longitudinal form factors have been calculated for the similar parity states of 10B
nucleus where a core of 4He is assumed and the remaining particles are
distributed over 3/ 2 1p and 1/ 2 1p orbits which form the model space.
Core-polarization effects are taken into account. Core-polarization effects are
calculated by using Tassie model and gives good agreement with the measured
data.
In this paper, mixed spinel Co0.4Zn0.6Fe2O4 ferrite was synthesized by microwave-assisted combustion method. Photocatalytic activity of the as-synthesized sample was investigated against methylene blue dye at room temperature at different exposure times (60-360 min.) under visible light. Phase impurity and surface morphology which are investigated with XRD analysis and field emission- scanning electron microscopy, indicate that a cubic spinel unit cell structure with a crystilite size and lattice constant are 22.5048nm and 8.37Å, respectively. The saturation magnetization exhibited directly from the hysteresis loop is (70.20emu/g). Optical properties for the investigated ferrite
... Show MoreIn this research calculate the ecliptic and equatorial coordinates for the Moon , Sun and Jupiter through 100 years and calculate the distances between the Moon and the Earth , the Sun and the Earth , Jupiter and the Sun, Jupiter and the Earth . From Calculation and discussion the changes in the equatorial coordinate were: Δ , Δ δJ = (22.73+21.93, 23.28+22.99) , and the maximum values and minimum values for the Moon were: Rm(min) = 0.00239,0.00240 and Rm(max) = 0.0027,0.00272 , and Jupiter RJ(min) = 4.99077,4.99966 and RJ(min) = 5.44469,5.45057 , and the periods change preface to calculate the conjunction of the Moon and Jupiter.
This study was carried out to study effect of magnetic water ( M0 and M) and different concentrations of coconut extract in Fragaria x ananassa (Duch) C.V Festival. The results showed significant differences in the plants treated with magnetic water ( 0.12 Tesla) and different concentrations of coconut extract C1 (0%), C2 (2.5%), C3 (5%), C4 (7.5%) and C5 (10%) in vegetative parameters as in leaf area and chlorophyll in treatment M0C3 was (53.72 Dcm2, 50.00), respectively, highest leaf number and plant dry weight in MC4 (12.77,14.22 gm), respectively. Results recorded significant differences in fruit parameters such as weight in MC1 (18.97 gm). The maximum fruit number was in MC3 (110), the greatest fruit size was in MC4 (15.78 cm3) and the
... Show MoreMagnetic nanoparticles (MNPs) of iron oxide (Fe3O4) represent the most promising materials in many applications. MNPs have been synthesized by co-precipitation of ferric and ferrous ions in alkaline solution. Two methods of synthesis were conducted with different parameters, such as temperature (25 and 80 ̊C), adding a base to the reactants and the opposite process, and using nitrogen as an inert gas. The product of the first method (MNPs-1) and the second method (MNPs-2) were characterized by x-ray diffractometer (XRD), Zeta Potential, atomic force microscope (AFM) and scanning electron microscope (SEM). AFM results showed convergent particle size of (MNPs-1) and (MNPs-2) with (86.01) and (74.14)
... Show MoreExperimental study on the effect of cylindrical hollow cathode, working pressure and magnetic field on spatial glow distribution and the characteristics of plasma produced by dc discharge in Argon gas, were investigated by image analyses for the plume within the plasma. It was found that the emission intensity appears as a periodic structure with many peaks appeared between the electrodes. Increasing the pressure leads to increase the number of intensity peaks finally converted to continuous form at high pressure, especially with applied of magnetic field, i.e. the plasma is more stable with the presence of magnetic field. The emission intensity study of plasma showed that the intensity has a maximum value at 1.07 mbar pressure and decre
... Show MoreGravity and magnetic data are used to study the tectonic situation of Al-Kut- Al-
Hai and surrounding areas in central Iraq. The study included application of many
processing and interpretation programs. The window method with different spacing
was used to separate the residual from regional anomalies for gravity and magnetic
data. The Total Horizontal Derivative (THDR) techniques used to identify the fault
trends in the basement and sedimentary cover rocks depending upon gravity and
magnetic data. The identified faults in the study area show (NW-SE), (NE-SW) (NS)
and (E-W) trends. It is believed that these faults extending from the basement to
the upper most layer of the sedimentary cover rocks.