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.
The present work involved synthesis of new thiozolidinone derivatives,These derivatives could be divided into three type of compounds; quinolin-2-one[V]a,b ,Schiff bases[VI]a,b and imide compounds[VII]a-d. The reaction p-Hydroxyacetophenone with thiosemicarbazide led to formation thiosemicarbazon compound [II], the reacted of thiosemicarbazone with chloro acetic acid in CH3CO2Na led to yield 4- thiazelidinone compound[III] in addition, thiosemicarbazide was POCl3 to [III] give [IV] compound used intermediates to synthesis new compounds of reacted with two type of coumarin in glacial acetic acid to give quinolin-2-one[V]a,b, The later compound refluxing with different benzaldehyde in dry benzene and glacial acetic acid give Schiff bases[VI]a
... Show MoreThis work comprises the synthesis of new thioxanthone derivatives containing C-substituted thioxanthone. To obtain these derivatives, the o-mercapto benzoic acid was chosen as the starting material, which was reacted with dry benzene in sulfuric acid (98 %) to produce the thioxanthone (1). The 2,7-(disulfonyl phosphine imine) thioxanthone (4-8) were prepared from reaction of compound (1) with chlorosulfonic acid gave 2,7-(disulfonyl chloride) thioxanthone (2). Treatment of (2) with sodium azide to produce 2,7-(disulfonyl azide) thioxanthone (3). Condensation of (3) with phosphorus compounds afforded compounds (4-8). The 2,7-(disulfonamide) thioxanthone (9-21) was obtained when co
... Show MoreA new series of Sulfamethoxazole derivatives was prepared and examined for antifibrinolytic and antimicrobial activities. Sulfamethoxazole derivatives bear heterocyclic moieties such as 1,3,4-thiadiazine {3}, pyrazolidine-3,5-diol {4} 6-hydroxy-1,3,4-thiadiazinane-2-thione {5} and [(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)diazenyl] {8}. Their structures were elucidated by spectral methods (FT-IR, H1-NMR). Physical properties are also determined for all compound derivatives. Recently prepared compounds were tested for their antimicrobial activity in the laboratory. Each screened compound showed good tendency to moderate antimicrobial activity.
In this research various of 2,5-disubstituted 1,3,4-oxadiazole (Schiff base, oxo-thiazolidine , and other compounds) were synthesized from 2,5-di(4,4?- amino-1,3,4-oxadiazole ) which use quently synthesized from mixture of 4-amino benzoic acid and hydrazine in the presence of polyphosphorus acid. The synthesized compounds were characterized by using some Spectral data (UV, FT-IR, and 1H-NMR).
Background: Polymethyl methacrylate (PMMA) is the most commonly used material in denture fabrication. The material is far from ideal in fulfilling the mechanical requirements. Midline fracture; poor thermal conductivity and water sorption, are common problem in this material. The purpose of this study was to evaluate the effect of addition of surface treated Aluminum oxide nano fillers on some properties of heat cured (PMMA). Materials and methods: In addition to controlled group of heat cured PMMA the silanized (Al2O3) nanoparticles was added to PMMA powder by weight in three different percentages 1wt%, 2wt% and 3wt%, mixed by probe ultra-sonication machine. 200 specimens were constructed and divided into 5 groups according to the test (e
... Show MoreBackground: Polymethylmethacrylate (PMMA) has relatively unsatisfactory mechanical properties such as low flexural strength and impact strength also dimensional instability. Material and method: Zirconium silicate nanoparticles were coated with a layer of trimethoxysilylpropylmethacrylate (TMSPM) before sonication in monomer (MMA) with the percentages 1% and 1.5% by weight then mixed with powder using conventional procedure, (150) samples were prepared and divided into three groups, each group consisted of (50) samples, the first group prepared from PMMA without addition (control), another group with the addition of 1% wt Zrsio4 nanoparticles (experimental) and the third one with 1.5% wt Zrsio4 nanoparticles (experimental). Each group
... Show MoreBackground: The PMMA polymer denture base materials are low mechanical properties, adaptation of the denture base to underlying tissue is important for retention and stability of denture. The aim of the study was toevaluate the effect of mixtureZrO2-Al2O3 nanoparticles on impact strength, transverse strength, hardness, roughness, denture base adaptation of heat cured acrylic resin denture base material. Materials and methods: One hundred (100) specimens were prepared, the specimens were divided into five groups (20 specimens to each) according to the test type, each group was subdivided in to two subgroups (control and experimental) each subgroup consist of 10 specimens, the experimental group included mixture of 2% (ZrO2-Al2O3ratio2:1) b
... Show MoreIn this work, InSe thin films were deposited on glass substrates by thermal evaporation technique with a deposit rate of (2.5∓0.2) nm/sec. The thickness of the films was around (300∓10) nm, and the thin films were annealed at (100, 200 and 300)°C. The structural, morphology, and optical properties of Indium selenide thin films were studied using X-ray diffraction, Scanning Electron Microscope and UV–Visible spectrometry respectively. X-ray diffraction analyses showed that the as deposited thin films have amorphous structures. At annealing temperature of 100°C and 200°C, the films show enhanced crystalline nature, but at 300°C the film shows a polycrystalline structure with Rhombohedral phase with crystallites size of 17.459 nm. Th
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