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.
Numerous trace elements, notably metals, are essential for the normal functioning of several biological reactions, especially as enzyme cofactors. Several Trace elements refer to essential micronutrients required in minimal quantities for certain biological functions pertaining to human metabolism, albeit their minimal concentrations in the organism. Nonetheless, our understanding of this topic is considerably restricted, and emerging insights into their metabolic functions necessitate contributions and have implications across various domains, encompassing nutritional chemistry, with a focus on analytical chemistry, biological sciences, medicine, pharmacology, and agricultural sciences.
Numerous trace elements, notably metals, are essential for the normal functioning of several biological reactions, especially as enzyme cofactors. Several Trace elements refer to essential micronutrients required in minimal quantities for certain biological functions pertaining to human metabolism, albeit their minimal concentrations in the organism. Nonetheless, our understanding of this topic is considerably restricted, and emerging insights into their metabolic functions necessitate contributions and have implications across various domains, encompassing nutritional chemistry, with a focus on analytical chemistry, biological sciences, medicine, pharmacology, and agricultural sciences.
Activities associated with mining of uranium have generated significant quantities of waste materials containing uranium and other toxic metals. A qualitative and quantitative study was performed to assess the situation of nuclear pollution resulting from waste of drilling and exploration left on the surface layer of soil surrounding the abandoned uranium mine hole located in the southern of Najaf province in Iraq state. To measure the specific activity, twenty five surface soil samples were collected, prepared and analyzed by using gamma- ray spectrometer based on high counting efficiency NaI(Tl) scintillation detector. The results showed that the specific activities in Bq/kg are 37.31 to 1112.47 with mean of 268.16, 0.28 to 18.57 with
... Show MoreIn this research we assumed that the number of emissions by time (𝑡) of radiation particles is distributed poisson distribution with parameter (𝑡), where < 0 is the intensity of radiation. We conclude that the time of the first emission is distributed exponentially with parameter 𝜃, while the time of the k-th emission (𝑘 = 2,3,4, … . . ) is gamma distributed with parameters (𝑘, 𝜃), we used a real data to show that the Bayes estimator 𝜃 ∗ for 𝜃 is more efficient than 𝜃̂, the maximum likelihood estimator for 𝜃 by using the derived variances of both estimators as a statistical indicator for efficiency
Linear discriminant analysis and logistic regression are the most widely used in multivariate statistical methods for analysis of data with categorical outcome variables .Both of them are appropriate for the development of linear classification models .linear discriminant analysis has been that the data of explanatory variables must be distributed multivariate normal distribution. While logistic regression no assumptions on the distribution of the explanatory data. Hence ,It is assumed that logistic regression is the more flexible and more robust method in case of violations of these assumptions.
In this paper we have been focus for the comparison between three forms for classification data belongs
... Show MoreLow-pressure capacitively coupled RF discharge Ar plasma has been studied using Langmuir probe. The electron temperature, electron density and Debay length were calculated under different pressures and electrode gap. In this work the RF Langmuir probe is designed using 4MHz filter as compensation circuit and I-V probe characteristic have been investigated. The pressure varied from 0.07 mbar to 0.1 mbar while electrode gap varied from 2-5 cm. The plasma was generated using power supply at 4MHz frequency with power 300 W. The flowmeter is used to control Argon gas flow in the range of 600 standard cubic centimeters per minute (sccm). The electron temperature drops slowly with pressure and it's gradually decreased when expanding the electro
... Show MoreIrisin is a myokine that controls energy metabolism by making adipose tissue brown. The present goal in doing this research was to determine how irisin concentration relates to other biochemical markers of disease. Hemodialysis (HD) for chronic kidney failure. The study included 30 individuals with end-stage renal disease on HD and 30 healthy subjects as the control group. The ages of all patients and the control group ranged from (25 to 60) years. The excluded criteria included patients with viral hepatitis and diabetes. Serum irisin concentration and the level of fasting serum glucose (FSG), urea, creatinine (Cr), total protein (TP), albumin (Alb), albumin to creatinine ratio (ACR), total cholesterol (TC), alanine aminotransferase (ALT),
... Show MoreVarious industrial applications include the dyeing of textiles, paper, leather, and food products, as well as the cosmetics industry. Physic-chemical methods are required to breakdown dyes because they are known to be harmful and persistent in the environment. Many companies' treated effluents contain small amounts of dyes. When it comes to removing dye from wastewater, adsorption has verified to be aneconomical alternative to more traditional treatment procedures. It's important to degrade color impurities in industrial effluents since they constitute a serious health and environmental concern. One way that's been tried is using clay minerals as an adsorbent. Using adsorption for removing
... Show MoreBackground: Fractures of the humeral shaft accounting for approximately 3% of all fractures. There is a wide array of good options for their treatment and controversy over the best methods. Although good techniques of osteosynthesis are available, the aim of this article is toemphasize on the benefit and good outcome of conservative treatment for properly selected cases to decrease the cost and avoid the complications of surgery. Method : During the period from February 2011 to June 2012 fifty-five fractures of humeral shaft were treated at orthopedicdepartment in the ALKindyteaching hospital. 22 fractures considered suitable for the study. The patients treatedconservatively by using the‘U’ shaped coaptation slab. Then we shift to POP c
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