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.
Inelastic magnetic electron scattering M1 at Ex =10.23 MeV form factors in Ca-48 have been investigated. The fp shell model space with four orbits and eight neutrons have been considered and FPD6 has been selected between 32 model space effective interactions to generates the model space vectors for the M1 transition with excitation energy Ex =10.23 MeV and for constructing OBDM. Discarded space (core and higher configuration orbits) has been included through the first order perturbation theory to couple the partice-hole pair of excitation in the calculation of the total M1 form factor and regarding the realistic interaction M3Y as a core polarization interaction with six sets of fitting parameters. Finally the theoretical calculations h
... Show MoreContinuous functions are novel concepts in topology. Many topologists contributed to the theory of continuous functions in topology. The present authors continued the study on continuous functions by utilizing the concept of gpα-closed sets in topology and introduced the concepts of weakly, subweakly and almost continuous functions. Further, the properties of these functions are established.
During this article, we have a tendency to show the peristaltic activity of magnetohydrodynamics flow of carreau fluid with heat transfer influence in an inclined tapered asymmetric channel through porous medium by exploitation the influence of non-slip boundary conditions. The tapered asymmetric channel is often created because of the intrauterine fluid flow induced by myometrial contraction and it had been simulated by asymmetric peristaltic fluid flow in an exceedingly two dimensional infinite non uniform channel, this fluid is known as hereby carreau fluid, conjointly we are able to say that one amongst carreau's applications is that the blood flow within the body of human. Industrial field, silicon oil is an example of carreau
... Show MoreLoud noise can be extremely harmful to the auditory system as well as to human health. Noise pollution is primarily caused by traffic noise. The study's goal was to determine how various vehicle types and speeds affected the amount of noise generated by traffic. The two factors were investigated at seven different arterial streets throughout Kirkuk city to measure the noise levels. The measurements were performed during peak hours to compare the result with WHO standards for noise specification. Traffic volume and vehicle speed are shown to be the key elements that determine an increase in noise level.
Abstract
Value Added Tax (VAT) is one of the most important types of indirect taxes because of its advantages in achieving financial, economic and financial objectives. The introduction of VAT is part of the reform of the structure of the Lebanese public tax system aimed at reducing the fiscal deficit and resulting inflation, which still lacks a general consumption tax. There is also an urgent need to increase treasury revenues , Because of its broad tax base, as it imposes on the consumption of locally produced and imported goods, in addition to the role played by this tax in support of the local product &nbs
... Show MoreA dust storm in Iraq is a climatic phenomenon common in arid and semi-arid regions . The frequency of the occurrence has increased drastically in the last decade and it is increasing continuously .Baghdad city like the rest of Iraq is suffering from the significant increase in dust storms . In this research , the study of the phenomenon of dust storms for all types (Suspended dust , rising dust , dust storm) , and its relationship with some climate variables (Temperature , rainfall ,wind speed) .The statement of the impact of climate change on this phenomenon to Baghdad station for the period (1981 – 2012) . Time series has been addressing the phenomenon of storms and cli
... Show MoreThis work aimed to design and testing of a computer program – based eyeQ improvement, photographic memory enhancement, and speed reading to match the reading speed 150 – 250 word per minute (WPM) with the mind ability of processing and eye snap shooting 5000WPM . The package designed based on Visual Basic 6. The efficiency of the designed program was tested on a 10 persons with different levels of education and ages and the results show an increase in their reading speed of approximately 25% in the first month of training with noticeable enhancement in the memory as well as an increase in the ability to read for longer time without feeling nerves or boring, a nonlinear continuously increase in reading speed is assured after the first mo
... Show MoreThe various properties of the ground and excited electronic states of coumarins 102 using density functional theory (DFT) and time-dependent density functional theory (TDDFT) was calculated by the B3LYP density functional model with 6-31G(d,p) basis set by Gaussian 09 W program. Spectral characteristics of coumarin102 have been probed into by methods of experimental UV-visible, and quantum chemistry. The UV spectrum was measured in methanol. The optimized structures, total energies, electronic states (HOMO- LUMO), energy gap, ionization potentials, electron affinities, chemical potential, global hardness, softness, global electrophilictity, and dipole moment were measured. We find good agreement between experimental data of UV spectrum and
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