The present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two phenyl rings plays more important role in controlling the band gap in these molecules.
Abstract
Semiconductor-based gas sensors were prepared, that use n-type tin oxide (SnO2) and tin oxide: zinc oxide composite (SnO2)1-x(ZnO)x at different x ratios using pulse laser deposition at room temperature. The prepared thin films were examined to reach the optimum conditions for gas sensing applications, namely X-ray diffraction, Hall effect measurements, and direct current conductivity. It was found that the optimum crystallinity and maximum electron density, corresponding to the minimum charge carrier mobility, appeared at 10% ZnO ratio. This ratio appeared has the optimum NO2 gas sensitivity for 5% gas concentration at 300 °C working temperat
... 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
Two derivatives of Iimidazolidin 4-one (IMID4) and Oxazolidin 5-one (OXAZ5), were investigated as corrosion inhibitors of corrosion carbon steel in sea water by employing the theoretical and experimental methods. The results revealed that they inhibit the corrosion process and their %IE followed the order: IMID4 (89.093%) > OXAZ5 (80.179%). The %IE obtained via theoretical and experimental methods were in a good agreement with each other. The thermodynamic parameters obtained by potentiometric polarization measurements have supported a physical adsorption mechanism which followed Langmuir adsorption isotherm. Quantum mechanical method of Density Functional Theory (DFT) of B3LYP with a level of 6-311++G (2d, 2p) were used to calculate
... Show MoreResearch was conducted to study the effect of proline and aspirin with 10 and 20 ppm on seed germination and seedling growth of Lycopersicon esculentumand the effect of surface growthof Fusarium oxysporum.The results showed that the proline and aspirin effected significantly to decreased percentage of seed germination, acceleration of germination, promoter indicator, elongation speed of radical and plumule and also the infection percentage of seed decay and surface growth of Fusarium oxysporumwas reduced significantly.
The current study was conducted to find out the effect of the sediment source (sedimentary of Iraqi-Iranian borderline and Tigris River) on the content and distribution of feldspar minerals and their effect on the optical properties of these minerals in some soils of Wasit and Maysan province. Eight pedons were chosen to represent the study area, five of them represented sediments coming from the borderline, which included pedons of (Badra, Taj Al-Din, Al-Shihabi, Jassan, and Galat), while two of them represent the sediments of the Tigris River (Essaouira, Al-Dabouni). Finally, the pedon of Ali Al-Gharbi represented the mixing area of sediments of all the torrents coming from borderline and the sediments of the Tigris River. The diagnostic
... Show MoreCisplatin (CP), a platinum compound, is one of the most active cytotoxic drugs used for cancer treatment. Nephrotoxicity is severe dose limiting side effect of this drug. Abnormal production of reactive oxygen species (ROSs) leading to oxidative stress has been implicated in kidney toxicity by Cisplatin. Here the study was aimed to evaluate nephroprotective effect of ethanolic extract of Terminalia arjuna bark (EETAB) at the doses (200 & 400 mg/kg, body weight) against Cisplatin (7.5 mg/kg, i.p) induced nephrotoxicity in rats. The evaluation was done by measuring % change in body weight, renal function tests such as Blood Urea Nitrogen (BUN), Serum Creatinine (Cr), Serum Total Protein (TP) and also Kidney SOD (Super
... Show MoreResearch was conducted to study the effect of proline and aspirin with 10 and 20 ppm on seed germination and seedling growth of Lycopersicon esculentum and the effect of surface growth of Fusarium oxysporum. The results showed that the proline and aspirin effected significantly to decreased percentage of seed germination, acceleration of germination, promoter indicator, elongation speed of radical and plumule and also the infection percentage of seed decay and surface growth of Fusarium oxysporum was reduced significantly.
This study was done to determine the effect of watery and alcoholic extracts of Elettaria cardamomum on growth of bacteria isolated from Otitis media Infections which are : Pseudomonas aeruginosa , Staphylococcus aureus and Klebsilla spp. The biochemical analysis revealed that watery extracts of Elettaria cardamomum contains: Glycosides, Alkaloids, Saponines, Tannins, and Volatile oils, ( This compound is Soluble in water ) , while the alcoholic extracts contains : (in addition to the above mentioned compounds ) Phenols , Resins , Flavonids and Coumarins. ( This compound is Soluble in organic solutions ). To study the e
... Show MoreShallow foundations are usually used for structures with light to moderate loads where the soil underneath can carry them. In some cases, soil strength and/or other properties are not adequate and require improvement using one of the ground improvement techniques. Stone column is one of the common improvement techniques in which a column of stone is installed vertically in clayey soils. Stone columns are usually used to increase soil strength and to accelerate soil consolidation by acting as vertical drains. Many researches have been done to estimate the behavior of the improved soil. However, none of them considered the effect of stone column geometry on the behavior of the circular footing. In this research, finite ele
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