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.
This research aims to explain the effect of the imported inflation (which moves through the raise of global prices to Iraqi economy) over local prices, besides, the recognition the most important channels of imported inflation moving, its causes, effects, ways and policies that reduce the negative effects. To achieve the research aim, the deductive approach was adopted through using descriptive method to describe and determine phenomenon. The most important conclusion is that the research found out that there are two channels to transmission imported inflation in world. The first channel is the direct channel (prices) and the second channel is the indirect (income). The most important recommendation is to create sovereign fund (O
... Show MoreIn the present study, the influence of various solvents on UV-VIS absorption spectra of N,N-Bis(salicylidene)ethylenediamine (Salen) has been investigated. Salen ligand has two absorption maxima (around 260 and 320 nm). To explain the obtained spectra, the frequencies and molar absorptivity values were combined with solvent properties using a total solvatochromic equation suggested by the Kamlet and Taft. The multiparametric examination denotes that non-specific dipolar interactions of the solvents (π*) with the solute play a significant role in absorption maxima in pure solvents. The ionization constant (pKa) of salen in methanol has been determined by spectrophotometric measurements. Two graphical methods have been applied
... Show MoreIn the present work, bentonite clay was used as an adsorbent for the removal of a new prepared mono azo dye, 4-[6-bromo benzothiazolyl azo] thymol (BTAT) using batch adsorption method. The effect of many factors like adsorption time, adsorbent weight, initial BTAT concentration and temperature has been studied. The equilibrium adsorption data was described using Langmuir and frundlich adsorption isotherm. Based on kinetics study, it was found that the adsorption process follow pseudo second order kinetics. Thermodynamics data such as Gibbes Free energy ∆Gᵒ, entropy ∆Sᵒ and ∆Hᵒ were also determined using Vant Hoff plot.
The study aimed at identifying the strategic gaps in the actual reality of the management of public organizations investigated to determine the strategy used based on the study model. The study relied on the variable of the general organization strategy in its dimensions (the general organization strategy, the organization's political strategy and the defense strategy of the organization) The sample of the study was (General Directorate of Traffic, Civil Status Directorate and Civil Defense Directorate), formations affiliated to the Ministry of the Interior, for the importance of the activity carried out by these public organizations by providing them In order to translate the answers into a quantitative expression in the analysi
... Show MoreThe challenges facing today's multi-customer and this is due to the multiplicity of products and speed in launching new products so search came to reveal the reveal the of the new product classification standards through a relationship (good products, low interest products, useful products and products desired) and the customer emotionally blackmail through deportation (fear, obligation and guilt). dentified the problem of the research in several questions focused on the nature of the relationship between the variables of research, and for that outline supposedly to search it expresses the head of one hypothesis and branched out of which four hypotheses subset, but in order to ensure the validity of the ass
... Show Moreon this research is to study the effect of nickel oxide substitution on the pure phases superconductor Tl0.5Pb0.5Ba2Can-1Cun-xNixO2n+3-δ (n=3) where x=(0,0.2,0.4,0.6,0.8.and 1.0). The specimens in this work were prepared with used procedure of solid state reaction with sintering temperature 8500C for 24 h .we used technical (4-prob)to calculated and the critical temperature Tc . The results of the XRD diffraction analysis showed that the structure for pure and doped phases was tetragonal with phases high-Tc phase (1223),(1212) and low-Tc phase (1202) and add
... Show MoreDensity functional theory (DFT) calculations were used to evaluate the capability of Glutamine (Gln) and its derivative chemicals as inhibitors for the anti-corrosive behavior of iron. The current work is devoted to scrutinizing reactivity descriptors (both local and global) of Gln, two states of neutral and protonated. Also, the change of Gln upon the incorporation into dipeptides was investigated. Since the number of reaction centers has increased, an enhancement in dipeptides’ inhibitory effect was observed. Thus, the adsorption of small-scale peptides and glutamine amino acids on Fe surfaces (1 1 1) was performed, and characteristics such as adsorption energies and the configuration with the highest stability and lowest energy were ca
... Show MoreThis study dealt with the management strategy as an independent variable and the integrated industrial distribution as a variable. The study aimed at finding the integrated industrial distribution that fits with the management strategy in providing the needs of the firm on the one hand and reducing the cost of management that is reflected in increasing its profits.
The researcher selected the data from (130) decision makers in the corporation and used the questionnaire as a tool for collecting data and used a set of statistical tools and tools suitable for the nature of information and were processed using the data analysis system (SPSS version 24) Based on the analysis of the responses of the sample and the test of correlation and