The impact of decorating Fe, Ru, Rh, and Ir metals upon the sensing capability of a gallium nitride nanotube (GaNNT) in detecting chlorine trifluoride (CT) was scrutinized using the density functionals B3LYP and B97D. The interaction of the pristine GaNNT with CT was a physical adsorption with the sensing response (SR) of approximately 6.9. After decorating the above-mentioned metals on the GaNNT, adsorption energy of CT changed from −5.8 to −18.6, −18.9, −19.4, and −20.1 kcal/mol by decorating the Fe, Ru, Rh, and Ir metals into the GaNNT surface, respectively. Also, the corresponding SR dramatically increased to 39.6, 52.3, 63.8, and 106.6. This shows that the sensitivity of the metal-decorated GaNNT (metal@GaNNT) increased by increasing the atomic number of metals. As energy decomposition analysis revealed, the electrostatic, also known as cation-lone pair interaction, was mostly the nature of the interaction between the CT and metal@GaNNT.
The new organic reagent 2-[Benzo thiazolyl azo]-4,5-diphenyl imidazole was prepared and used as complexing agent for separation and spectrophotometric determination of Cu2+ ion in some samples include plants, soil, water and human blood serum. Initially determined all factors effect on extraction method and the results show optimum pH was (pHex=9), optimum concentration was 40?g/5mLCu2+ and optimum shaking time was (15min.), as well stoichiometry study appears the complex structure was 1:1 Cu2+: BTADPI. Interferences effect of cations were studied. Synergism effect shows MIBK gave increasing in distribution ratio (D). Organic solvent effect appears there is no any linear relation between dielectric constant for organic solvent used and dis
... Show MoreABSTRACT : This research involves the synthesis of five to seven heterocyclic compounds starting with Schiff’s bases which derived from oxime as a starting material. 1.3-oxazepine derivatives were prepared from adding different anhydrides to the Schiff bases, tetrazole and thiazolidinone derivatives synthesized from add sodium azide and thioglycolic acid to the same Schiff’s bases as a five members ring. Pyrimidine derivatives were prepared after the reaction of the azomethine group with acetyl chloride and then urea and thiourea to synthesis on derivatives contain the six members ring. Another step included identified and confirmed these compounds by FT- IR, 1HNMR, TLC and 13CNMR finally, step included the assay of biological activity
... Show MoreAllosteric inhibition of EGFR tyrosine kinase (TK) is currently among the most attractive approaches for designing and developing anti-cancer drugs to avoid chemoresistance exhibited by clinically approved ATP-competitive inhibitors. The current work aimed to synthesize new biphenyl-containing derivatives that were predicted to act as EGFR TK allosteric site inhibitors based on molecular docking studies.
A new series of 4'-hydroxybiphenyl-4-carboxylic acid derivatives, including hydrazine-1-carbothioamide (S3-S6) and 1,2,4-triazole (S7-S10) derivatives, were synthesized and characterized using IR, 1HNMR, 13CNMR
В статье рассматривается вопрос об использовании мультимедийных средств для оптимизации процесса формирования коммуникативной компетенции в иракской аудитории с привлечением компьютерных технологий. Статья посвящена использованию мультимедийных технологий и различных приемов формирования интереса к русскому языку. Включение в процесс обучения коммуникативно-значимого, аутентичн
... Show MoreBackground: Oral health represents an important base for human well-being; the heath of the body begins from oral cavity. Great deal has been applied to increase knowledge in the field of oral health in order to develop appropriate preventive program. This study was conducted in order to estimate the percentage and severity of dental caries and gingivitis among children attending Preventive Department in Collage of Dentistry, University of Baghdad and to determine dental treatment need for those patients, further more to study the relation of these variables with dental knowledge. Materials and Methods: The study group consists of 163 children with an age ranged from 6 to 14 years, who attended the preventive clinic for the first time to be
... Show MoreCompound 4-(((6-amino-7H-[1, 2, 4] triazolo [3, 4-b][1, 3, 4] thiadiazin-3-yl) methoxy) methyl)-2, 6-dimethoxyphenol (6) was synthesized by multi steps. The corresponding acetonitrile thioalkyl (7) was cyclized by refluxing with acetic acid to afford 4-(((6-amino-7H-[1, 2, 4] triazolo [3, 4-b][1, 3, 4] thiadiazin-3-yl) methoxy) methyl)-2, 6-dimethoxyphenol (8). Two new series of 4-(((6-(3-(4-aryl) thioureido)-7H-[1, 2, 4] triazolo [3, 4-b][1, 3, 4] thiadiazin-3-yl) methoxy) methyl)-2, 6-dimethoxyphenol (9a-c) and of 4-(((6-(substitutedbenzamido) 7H-[1, 2, 4] triazolo [3, 4-b][1, 3, 4] thiadiazin-3-yl) methoxy) methyl)-2, 6-dimethoxyphenol (10a-c) were synthesized as new derivatives for fused 1, 2, 4-trizaole-thiadiazine (8). The antioxidant
... Show MoreBackground: Diabetes mellitus is a major risk factor for chronic periodontitis (CP) and hyperglycemia has an important role in the enhancement of the severity of the periodontitis. It has been reported that the progression of CP causes shifting of the balance between bone formation and resorption toward osteoclastic resorption, and this will lead to the release of collagenous bone breakdown products into the local tissues and the systemic circulation. Cross-linked N-telopeptide of type I collagen (NTx) is the amino-terminal peptides of type I collagen which is released during the process of bone resorption. This study was conducted to determine the effects of nonsurgical periodontal therapy on serum level of NTx in type 2 diabetic patients
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