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 Schiff base (E)-2-(((2-(1H-benzo[d]imidazol-2-yl) phenyl) imino) methyl)-4-methylphenol (Lb) ligand with some metals(II) ion such as; Co, Cu, Cd, and Hg, were synthesis and characterized by the mass and 1 HNMR spectrometry for ligand Schiff base, the fourier-transform infrared spectroscop (FTIR), UV- visible and the flame atomic absorption (AA) spectrum, the CHN analysis, and the chlorine content, in addition to measuring the magnetic sensitivity of the complexes. All the complexes had octahedral geometry. The bioactivity activity for compounds against; Rhizopodium, Staphylococcus aureus, and Escherichia coli showed different efficacy towards these microorganisms
4,4'-(pyridine-2,6-diylbis(1,3,4-oxadiazole-5,2-diyl))bisphenol monomer (3)was synthesized from cyclization of N'2,N'6-bis(4-hydroxybenzylidene)pyridine-2,6-dicarbohydrazide (2)in the presence of bromine in glacialacetic acid. Newly five polymers (P1-P5) were synthesized from reaction bis-1,3,4-oxadiazole bisphenolmonomer with five different di acid chloride. The antibacterial activity of the synthesized polymers was screened against gram positive and gram negative bacteria. Polymers P4 and P5 exhibited significant antibacterial against all microorganisms, as well these polymers showed highest antifungal activity.
Mefenamic acid (MA) is one of the non-steroidal anti-inflammatory drugs, it is widely used probably due to having both anti-inflammatory and analgesic activity, the main side effects of mefenamic acid include gastrointestinal tract (GIT) disturbance mainly diarrhea, peptic ulceration, and gastric bleeding. The analgesic effects of NSAIDs are probably linked to COX-2 inhibition, while COX-1 inhibition is the major cause of this classic adverse effects. Introduction of thiazolidinone may lead to the increase in the bulkiness leads to the preferential inhibition of COX-2 rather than COX-1 enzyme. The study aimed to synthesize derivatives of mefenamic acid with more potency and to decrease the drug's potential side effects, new series of 4-t
... Show MoreIn this paper, two new simple, fast and efficient block matching algorithms are introduced, both methods begins blocks matching process from the image center block and moves across the blocks toward image boundaries. With each block, its motion vector is initialized using linear prediction that depending on the motion vectors of its neighbor blocks that are already scanned and their motion vectors are assessed. Also, a hybrid mechanism is introduced, it depends on mixing the proposed two predictive mechanisms with Exhaustive Search (ES) mechanism in order to gain matching accuracy near or similar to ES but with Search Time ST less than 80% of the ES. Also, it offers more control capability to reduce the search errors. The experimental tests
... Show MoreThis study relates to the estimation of a simultaneous equations system for the Tobit model where the dependent variables ( ) are limited, and this will affect the method to choose the good estimator. So, we will use new estimations methods different from the classical methods, which if used in such a case, will produce biased and inconsistent estimators which is (Nelson-Olson) method and Two- Stage limited dependent variables(2SLDV) method to get of estimators that hold characteristics the good estimator .
That is , parameters will be estim
... Show MoreReservoir characterization is an important component of hydrocarbon exploration and production, which requires the integration of different disciplines for accurate subsurface modeling. This comprehensive research paper delves into the complex interplay of rock materials, rock formation techniques, and geological modeling techniques for improving reservoir quality. The research plays an important role dominated by petrophysical factors such as porosity, shale volume, water content, and permeability—as important indicators of reservoir properties, fluid behavior, and hydrocarbon potential. It examines various rock cataloging techniques, focusing on rock aggregation techniques and self-organizing maps (SOMs) to identify specific and
... Show MoreMost studies indicated that the values of atmospheric variables have changed from their general rates due to pollution or global warming etc. Hence, the research indicates the changes of direct solar radiation values over a whole century i.e. from 1900 to 2000 depending on registered data for four cities, namely (Mosul - Baghdad - Rutba - Basra. Moreover, attemptsto correlate the direct solar radiation with the temperature values have been recorded over that period. The results showed that there is a decreasing pattern of radiation quantities over time throughout the study period, where the value of direct radiation over the city of Baghdad 5550 w/m2 was recorded in the year 1900, but this ratio decreased cle
... Show MoreThe present study deals with the effect of teaching speaking Strategies (SS) on EFL Iraqi College students. The use of speaking strategies not only solves learners’ communication problems, but also enhances the learner’s interaction in target language, and improves their oral proficiency .The aim of the study is to find out the effect of teaching SS used by EFL College students .The learner of the first stage is population of the study at the Department of English, College of Education /Ibn-Rushd .The sample consists of (60) students distributed on experimental group(A) as well as control group(B) each group contains (30) students . In order to achieve the aim of the study, questionnaire has been constructed to be taught on the experime
... Show MoreTransportation and distribution are the most important elements in the work system for any company, which are of great importance in the success of the chain work. Al-Rabee factory is one of the largest ice cream factories in Iraq and it is considered one of the most productive and diversified factories with products where its products cover most areas of the capital Baghdad, however, it lacks a distribution system based on scientific and mathematical methods to work in the transportation and distribution processes, moreover, these processes need a set of important data that cannot in any way be separated from the reality of fuzziness industrial environment in Iraq, which led to use the fuzzy sets theory to reduce the levels of uncertainty.
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