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.
Inthis 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
... 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 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 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 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
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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 MoreThis search aim to measure Hardness for Epoxy resin and for unsaturated Polyester resin as base materials for composite Hybrid and the materials used is Hybrid fiber Carbon-Kevlar. The Hand Lay-up method was used to manufacture plates of Epoxy resin (EP) and unsaturated Polyester EP,UPE backed by Hybrid fiber (Carbon-Kevlar) and with small volume fraction 5,10 and 15 for every there are Layer of fibers (1,2 and 3). The hardness test was count for material EP, UPE resin and there composites and that we notice that the Hardness (HB) decreased with increase of temperatures.
High temperature superconductor with nominal composition Bi1.6Pb0.4Sr1.8Ba0.2Ca2 Cu3O10+? was prepared by solid state reaction method. Two sets of samples have been prepared .The first one was quenched in air; the second set was quenched in liquid nitrogen. X-ray diffraction analyses showed an orthorhombic structure with two phases, high –Tc phase (2223) and low-Tc phase (2212) in addition to that impure phase was found. It has been observed that quenched in air samples display a sharp superconducting transition and a higher-Tc phase than that of the quenched in liquid nitrogen samples.
Background: Moral distress, as one of the most important issues in the nursing profession, can negatively affect the healthcare system Objectives: To examine the effect of moral distress on decision making. Methodology: A descriptive cross-sectional study a non-probability sampling method was used and a total sample collected was (126) ICU nurses Result: Moral distress among ICUs nurses were moderate and decision making was good Conclusion: Although nurses in ICUs perceive good decision making but suffered from moderate MD which affected their decision making. MD is still an important issue that nurses may face in ICUs Conclusion: Although nurses in ICUs perceive good decision making but suffered from moderate MD which affected the
... Show MoreThe effect of smoking, age and exposure duration in pesticide risk groups were studied > Groups were all men and included farmers (25), pesticide sellers (25), pesticides manufacture workers (Al-Tark factory for agricultural pesticide production) (25), Control group (25) were from Baghdad university staff (living in Baghdad city) > The cytogenetic parameters studied were Chromosomal aberrations (CA), induction of micronuclei (Mn)formation .Results revealed that smoking synergized pesticides exposure in induction of structural CAs in all groups with significant differences (P<0.01) and the worst effect recorded in workers , the increment was more than folds the level of control group (0.68) for the non smokers and was 5.78 times (control gr
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