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.
ABSTRACT Pulmonary alveolar microlithiasis is rare infiltrative pulmonary disease characterized by intra-alveoli deposition of microliths. We present a familial case of an adult female with complaint of progressive shortness of breath on exertion. Chest radiograph showed innumerable tiny dense nodules, diffusely involving both lungs mainly the lower zones. High-resolution CT scan illustrated widespread intra-alveolar microliths, diffuse ground-glass attenuation areas and septal thickening predominantly in the basal regions. Chest radiograph is all that is needed for the diagnosis of this case but CT scan was done to demonstrate the extent and severity of this disease
Derivatives of Schiff-bases possess a great importance in pharmaceutical chemistry. They can be used for synthesizing different types of bioactive compounds. In this paper, derivatives of new Schiff bases have been synthesized from several serial steps. The acid (I) was synthesized from the reaction of dichloroethanoic acid with 2 moles of p-aminoacetanilide. New acid (I) converted to its ester (II) via the reaction of (I) with dimethyl sulphate in the present of anhydrous of sodium carbonate and dry acetone. Acid hydrazide (III) has been synthesized by adding 80% of hydrazine hydrate to the new ester using ethanol as a solvent. The last step included the preparation of new Schiff-bases (IV-VIII) by the reaction of acid hydrazide with app
... Show MoreThis search reports the synthesis of some new series of Schiff base compounds for trimetheprim derivatives which known high been known as a medicinal effectiveness. Trimetheprim was condensed with several substituted aldehydes compounds.(4-dimethyl amine benzaldehyde , propanal , salicaldehyde, 2.4 dimethoxy benzaldehyde and 4- methyl benzaldehyde) to obtain Schiff base products(1a-5a) and several substituted ketones compound (4-aminoacetophenone,4-chloroacetophenone, isobutyleketone, acetylacetone and acetophenone) to obtain Schiff base products(6b-10b) in ethanol in the presence of concentrated sulphuric acid as a catalyst to yield the Schiff base. The structure of synthesized compounds has been established on the basis of their Chemical
... Show MoreA range of macrocyclic dinuclear metal (II) dithiocarbamate-based complexes are reported. The preparation of complexes was accomplished from either mixing of the prepared ligand with a metal ion or through a template one-pot reaction. The preparation of the bisamine precursor was achieved through several synthetic steps. The free ligand; potassium 2,2'-(biphenyl-4,4'-diylbis(azanediyl))bis(1-chloro-2-oxoethane-2,1diyl)bis(cyclohexylcarbamodithioate) (L) was yielded from the addition of CS2 to a bis-amine precursor in KOH medium.A variety of analytical and physical methods were implemented to characterise ligand and its complexes. The analyses were based on spectroscopic techniques (FTIR, UV-Vis, mass spectroscopy and 1H, 13C-NMR sp
... Show MoreDerivatives of Schiff-bases possess a great importance in pharmaceutical chemistry. They can be used for synthesizing different types of bioactive compounds. In this paper, derivatives of new Schiff bases have been synthesized from several serial steps. The acid (I) was synthesized from the reaction of dichloroethanoic acid with 2 moles of p-aminoacetanilide. New acid (I) converted to its ester (II) via the reaction of (I) with dimethyl sulphate in the present of anhydrous of sodium carbonate and dry acetone. Acid hydrazide (III) has been synthesized by adding 80% of hydrazine hydrate to the new ester using ethanol as a solvent. The last step included the preparation of new Schiff-bases (IV-VIII) by the reaction of acid hydrazide with
... Show MoreThe daily practices of humans produce various types of waste, which are a threat to the health and environment surrounding it, especially after the increase in quantities as a result of population growth and technological development, and here came the need for recycling solid waste as one of the modern concepts that achieve environmental benefits, The aim of the research is to evaluate the project of sorting and recycling of solid waste in the district of Mahmoudiya and whether its work is sustainable ,Conforming to modern standards, using standard checklists to determine the gap between the current laboratory reality and the requirements of those standards , Using the case study methodology as the most appropriate approach
... Show MoreThe present study included the microscopic and molecular identification of Entamoeba histolytica by using specific primers to detect four virulence factors possessed by Entamoeba histolytica. Virulence factors included Active Cysteine proteinase, Galactose/N-acetyl-D-galactose-lectin, Amoeba pore C and Phospholipase. Titanium dioxide nanoparticles (TiO2NPs) were synthesized from Pseudomonas aeruginosa which producing Pyocyanin pigment as a reducing agent to form it. After that we studied the ability ofTiO2NPs to inhibit virulence factors production and curing the genes responsible for encoding them by using four different dose 2 ,3, 4, 6 mg/Kg and administered by intraperitoneal injection
... Show MoreA spectrophotometric study of Fe(III) mixed ligand complex has been
performed involving 1,4 phenylenediamine (A) and anthran i lic acid (B) ligand at 25°C and aconstant ionic strength of µ= 0.05M NaC I04• The optimum pH was found to be pH=4.l. The format ion rat io of the new complex is determined to be 2:1:4 of Fe(III):(A):(B). The molar absorptivity was determined to be :::::: 0.5 x I 04• Stepwise spectrum change of the complex formation is recorded by continuous flow system. Keywords: Mixed ligand
... Show MoreThe present study introduces description of new species of leafhopper Cicadella latreilla nov. External morphological characters particularly female genitalia were discussed and illustrated, shape of male abdominal apodeme, chaetotaxy of genital style and genital plate of male genitalia, shape of Aedeagus and connective . The external morphological characters were: spotting patterns of vertex, face, pronotum of prothorax, and metothorax, and of lower and upper valves of ovipositors,shape of female seventh abdominasternum.
The current study aims to determine the prevalence of Trichomonas vaginalis and Candida spp., and also to identify Candida parapsilosis and some virulence genes. It was conducted in Bint Al-Hoda Hospital of Maternity and Children in Thi-Qar province, south of Iraq for the period from the beginning of January to the end of December 2020. Two hundred and fifty samples were collected from the female genital tract for women whose age ranged between 17-50 years. Microscopic, traditional and molecular tests were used in the sample examination. The results recorded 12 (4.8%) samples infected with T. vaginalis parasite, whereas 130 (52%) samples showed Candida yeast distributed as follows: 75 (30 %) <
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