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.
KE Sharquie, AF Hameed, AA Noaimi, Indian Journal of Pathology and Microbiology, 2016 - Cited by 12
The analysis of detective novels has taken different aspects. The linguistic analysis of them, for example, has tackled the linguistic systems of morphology, phonology, syntax, semantics, and pragmatics. In line with the linguistic analysis, this study explores the various pragmatic and stylistic devices realized through detective novels for the purpose of misdirecting and deceiving the reader. The problem is that when readers try to reach to the truth, they face difficulties. They might not reach to the right solution or infer wrong conclusions because writers use some techniques to hide the truth and mislead them. This study aims at examining these techniques and devices; namely, Grice's Maxims and ambiguity as pragmatic devices on the
... Show MoreCrime is considered as an unlawful activity of all kinds and it is punished by law. Crimes have an impact on a society's quality of life and economic development. With a large rise in crime globally, there is a necessity to analyze crime data to bring down the rate of crime. This encourages the police and people to occupy the required measures and more effectively restricting the crimes. The purpose of this research is to develop predictive models that can aid in crime pattern analysis and thus support the Boston department's crime prevention efforts. The geographical location factor has been adopted in our model, and this is due to its being an influential factor in several situations, whether it is traveling to a specific area or livin
... Show MoreIn this paper, a mathematical model is proposed and studied to describe the spread of shigellosis disease in the population community. We consider it divided into four classes namely: the 1st class consists of unaware susceptible individuals, 2nd class of infected individuals, 3rd class of aware susceptible individuals and 4th class are people carrying bacteria. The solution existence, uniqueness as well as bounded-ness are discussed for the shigellosis model proposed. Also, the stability analysis has been conducted for all possible equilibrium points. Finally the proposed model is studied numerically to prove the analytic results and discussing the effects of the external sources for dis
... Show MoreBackground: Clinicians and investigators consider the normal range of bowel habit and frequency as between 3 to 21 motions per week . Stool frequency out side the normal range may be unusual but may not be abnormal in the sense of a disease . And according to the consistency, the normal stool ranges from porridge like to hard and pellety .Objectives: To establish a basic data about the bowel habits (consistency and frequency) in a sample of healthy Iraqi population; in addition to learn about their definition of constipation and diarrhea.Methods: Prospective study from Jan 2000- Jun 2000 at Al-Yarmouk teaching hospital, Baghdad. Questionnaires were distributed to 950 healthy persons of different age group .The questionnaire included: Det
... Show MoreCerium (III), Neodymium (III) and Samarium (III) Complexes existent a wide range of implementation that stretch from their play in the medicinal and pharmaceutical area because of their major significant pharmacological characteristic such as antifungal, anti-cancer, anti-bacterial ,anti-human immunodeficiency virus ,antineoplastic, anti-inflammation,inhibition corrosion,in some industrial (polymers, Azo dye).It is likely to open avenuesto research among various disciplines such as physics, electronics, chemistry and materials science by these complexes that contain exquisitely designed organic molecules.This paper reviews the definition, importance and various applications of Cerium (III), Neodymium (III) and Samarium (III) Complexes anddi
... Show MoreThe problem of frequency estimation of a single sinusoid observed in colored noise is addressed. Our estimator is based on the operation of the sinusoidal digital phase-locked loop (SDPLL) which carries the frequency information in its phase error after the noisy sinusoid has been acquired by the SDPLL. We show by computer simulations that this frequency estimator beats the Cramer-Rao bound (CRB) on the frequency error variance for moderate and high SNRs when the colored noise has a general low-pass filtered (LPF) characteristic, thereby outperforming, in terms of frequency error variance, several existing techniques some of which are, in addition, computationally demanding. Moreover, the present approach generalizes on existing work tha
... Show MoreTrickle irrigation is one of the most conservative irrigation techniques since it implies supplying water directly on the soil through emitters. Emitters dissipate energy of water at the end of the trickle irrigation system and provide water at emission points. The area wetted by an emitter depends upon the discharge of emitter, soil texture, initial soil water content, and soil permeability. The objectives of this research were to predict water distribution profiles through different soils for different conditions and quantify the distribution profiles in terms of main characteristics of soil and emitter. The wetting patterns were simulated at the end of each hour for a total time of application of 12 hrs, emitter disch
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