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
The effect of adding raw bacteriocin produced by Lactobacillus bulgaricus to cheese curd at an amount of (5 and 10 and 15) mL/kg cheese as a biological preservative to prolong the shelf life of soft cheese, in addition to the control treatment, knowing that each 1 mL of bacteriocin filter contains 15 units/ mL of bacteriocin. The results of the physicochemical, microbial and sensory tests for cheese stored at refrigerator temperature for a period (zero) to (21) d of adding bacteriocin showed the superiority of the treatment of cheese added to 15 mL/kg cheese of bacteriocin over the rest of the other treatments during the storage period, wh
... Show MoreHydrochloric acid (HCl) is a substance that is frequently utilized in industrial operations for important tasks such as chemical cleaning and pickling metallic surfaces.Therefore, the corrosion inhibition ability of three newly synthesized quinazoline derivatives namely, 3-allyl-2-(propylthio) quinazolin-4(3H)-one) (APQ), (3-allyl-2-(allylthio) quinazolin-4(3H)-one) (AAQ), (3-allyl- 2-( Prop -2-yn -1-ylthio) Quinazolin - 4 (3H) - one) (AYQ) were theoretically determined and these compounds were characterized using Fourier Transform Infra-Red (FTIR) and 1H and 13C Nuclear Magnetic Resonance (NMR) spectroscopic. A series of quantum chemical properties of these derivatives: EHOMO, ELUMO, energy gap (ΔE),dipole moment (μ), hardness (η), soft
... Show MoreInthis study new derivatives of Schiff bases and nucleoside analogues have been synthesized from the starting material D-glucose after a series of reactions. Derivative 1 was prepared from D-glucose then react with P-bromoacetophenone gave derivative 2 was reacted with dimethyl sulfoxide and acetic anhydride for dehydration a molecule of water gave 3. The spiro ring was prepared at 3-position from the reaction of 3 derivative with 1-phenyl-2–thioureagave 4. The protection group at 1 position was removed by using acetic acid fllowed by periodate oxidation to obtain 6. Reaction of 6 with hydrazide derivative at once and dtriazole derivative at another gave 8 and 9 respectively. Compound 6 was reduced to gave derivative 7. The 1-hydroxylgrou
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A series of new 4(3H)-quinazolinone derivatives (S1-S4) were synthesized and characterized by FTIR,1HNMR and 13CNMR .Their cytotoxic activity against a set of human cancer cell lines MCF-7 (breast) and A549 (lung) was evaluated using MTT assay. To detect their selectivity toward cancer cells, the compounds were also tested against epithelial cells derived from normal human fibroblast (NHF). Methotrexate (MTX) was used as a reference for comparison . All the tested compounds exhibited toxicity against the normal cells lower than cancer cells. All the tested compounds displayed higher cytotoxicity against lung cancer cell line (A549) than MTX with the most
... Show MoreNew Schiff bases derivatives [IV]a-e is prepared via condensation of Derythroascorbic acid with p-substituted aldehydes in dry benzene. To obtain these derivatives, the 5,6-O-isopropylidene-L-ascorbic acid[I] was chosen as starting material, compound prepared from the reaction of L-ascorbic acid as starting material. Compound[I] was prepared from the reaction of L-ascorbic acid with dry acetone in the presence of hydrogen chloride. The esterification of hydroxyl groups at C-2 and C-3 positions with excess ofethyl α –chloroacetate in the presence of sodium acetate produce acorresebonding ester [II] , which was condensed with hydrazine hydrate to give new hydrazide [III] . The new Schiff bases [IV]a-e were synthesized by reaction of acid h
... Show MoreIn this work pyrazolin derivatives were prepared from the diazonium chloride salt of 4-aminobenzoic acid. Azo compounds were prepared from the reaction of an ethanolic solution of sodium acetate and calculated amount of active methylene compound namely, acetyl acetone to obtain the corresponding hydrazono derivative (1). Cyclocondensation reaction of compounds (1) with hydrazine hydrate and phenyl hydrazine in boiling ethanol affording the corresponding pyrazoline-5-one derivatives of 4-aminobenzoic acid (2,3). Then compound (3) was reacted with thionyl chloride to give the corresponding acid chloride derivative(4), followed by conversion into the corresponding acid hydrazide derivative (5) carboxylic acid thiosemicarbazide (11), esters
... Show MoreA new methodology was applied to the synthesis of new imidazolones and oxyazepine derivatives containing imidazo thiazole fused rings. Starting with 5-(4-bromo phenyl) imidazo (2, 1-b) thiazole, which was synthesized using the standard procedure, the Carbaldehyed group was introduced at position 6 of 5-(4-bromo phenyl) imidazo (2, 1-b) thiazole. Then, this 6-carbaldehyed derivative was condensed with different substituted aromatic amines to afford new Schiff bases. The latter were cyclized into new oxazepine and imidazolone derivatives by using phthalic anhydride and glycine, respectively. These new derivatives were characterized by using FT-IR, 1HHNMR, and 13CNMR spectra, as well as examined (evaluated) for anti-bacterial and anti-fungal a
... Show MoreThe electrochemical polymerization of the monomer sulfanilamide (SAM) in an aqueous solution at room temperature produces polysulfanilamide (PSAM). The Fourier Transform Infrared spectroscopy (FTIR) was used to investigate the properties of the prepared polymer layer that generated on the stainless steel (St.S) surface (working electrode) and Atomic Force Microscope (AFM) was used to characterize the morphology, topology, and detailed surface structure of polymer layer that generated on the surface. The corrosion behavior of uncoated and coated St.S were evaluated by using the electrochemical polarization method in a 0.2 M HCl solution and a temperature range of 293–323 K, the anticorrosion action of the polymer coating on stainless steel
... Show MoreBackground: One of the most common problem associated with the used of soft denture lining material is microorganisms and fungal growth especially Candida albicans, which can result in chronic mucosal inflammation. The aim of this study was to evaluate the influence of chlorhexidine diacetate (CDA) salt Incorporation into soft denture lining material on antifungal activity; against Candida albicans, and the amount of chlorhexidine di-acetate salt leached out of soft liner/CDA composite. Furthermore, evaluate shear bond strength and hardness after CDA addition to soft liner Materials and methods: chlorhexidine diacetate salt was added to soft denture lining material at four different concentrations (0.05%, 0.1% and 0.2% by weight). Four hund
... Show MoreThis study focuses on producing wood-plastic composites using unsaturated polyester resin reinforced with Pistacia vera shell particles and wood industry waste powder. Composites with reinforcement ratios of 0%, 20%, 30%, and 40% were prepared and tested for thermal conductivity, impact strength, hardness, and compressive strength. The results revealed that thermal conductivity increases with reinforcement, while maintaining good thermal insulation, reaching a peak value of 0.633453 W/m·K. Hardness decreased with increased reinforcement, reaching a minimum nominal hardness value of 0.9479. Meanwhile, impact strength and compressive strength improved, with peak values of 14.103 k/m² and 57.3864568 MPa, respectively. The main aim is to manu
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