PM3 and DFT (6-311G/ B3LYP) level calculations were carried out for the 5Radialene molecule, which is exhibit D5h symmetry. The obtained equilibrium geometry was applied for the calculation of all 3N−6 vibration frequencies, and for the analysis of its normal coordinates and symmetry species, in addition to some physical properties such as heat of formation, total energy, dipole moment and energy difference of HOMO and LUMO levels (ΔELUMO-HOMO), using Gaussian-03 program. The so calculated frequencies according to DFT (6-311G/ B3LYP) fall in the ranges;
CH2 str. (3016-3098 cm-1), C=C str. (1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1). δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (14-805cm-1), and according to PM3 fall in the ranges;
CH2 str. (3124-3138cm-1), C=C str. (1873-1939cm-1), ring str. (C-C str.) (1289-1430cm-1). δCH2 (946-1503cm-1), (δCCC) (549-777cm-1), γCH2 (673-1007cm-1) and γring (γCCC) (54-785cm-1).
Other interesting correlations were also be obtained for the frequencies of similar vibrations. Distribution of electronic charge density on atoms of 5Radialene molecule were also calculated and studied.
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In this work, a series of new Nucleoside analogues (D-galactopyranose linked to oxepanebenzimidazole moiety) was synthesized via multisteps synthesis. The first step involved preparation of two benzimidazoles 2-styrylbenzimidazole and 2-(phenyl ethynyl) benzimidazole via reaction of phenylenediamine with cinnamic acid or ?-phenyl propiolic acid. Electrophilic addition of the prepared benzimidazoles by three anhydrides in the second step afforded (4-6) and (14-16) which in turn were treated with 1,2,3,4-di-O-isopropylidene galactopyranose in the third step to afford a series of the desirable protected nucleoside analogues (7-9) ,(17-19)which after hydrolysis in methanolic sodium methoxidein the fourth step afforded the free nucleoside analog
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Genotypic detection of some Antibiotics Resistant genes by using polymerase chain reaction (PCR). (20) Isolates of Acinetobacter baumannii that showed resistance to (Ceftaxim, Cefotaxim, Cefepim and Imipenim) were selected. The results showed that 20 isolates of A. baumannii possess the bla-OXA23 like gene, and that all isolates possess this gene with a percentage (100%). With molecular weight 605 bp. The current study showed that A. baumannii isolates carry 100% bla-OXA51like gene when studied with (20) isolates that are resistant to antibiotics (Imipenim Ceftazidime, Cifepime, Cifexime) that belong to this group of β-lactame with molecular weight 382 bp. Gene exp
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Groundwater is an important source of fresh water especially in countries having a decrease in or no surface water; therefore itis essential to assess the quality of groundwater and find the possibility of its use in different purposes (domestic; agricultural; animal; and other purposes). In this paper samples from 66 wells lying in different places in Baghdad city were used to determine 13 water parameters, to find the quality of groundwater and evaluate the possibility of using it for human, animal and irrigation by calculating WQI, SAR, RSC and Na% and TDS indicators. WQI results showed that the groundwater in all wells are not qualified for human use, while SAR and RSC indicated that most samples are suitable for irrigation use, and
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Ternary semiconductors AB5C8 (A = Cu/Ag, B = In and C = S, Se or Te) have been investigated. The CuIn5S8 and AgIn5S8 have been synthesize in cubic spinel structure with space group (Fd3m), whereas CuIn5Se8, AgIn5Se8, CuIn5Te8 and AgIn5Te8 have tetragonal structures with space group P-42m. The relaxed crystal geometry, electrical properties such as electronic band structure and optoelectronic properties are predicted by using full potential method in this work. For the determination of relaxed crystal geometry, the gradient approximation (PBE-GGA) is used. All the studied compounds are semiconductors based on their band structures in agreement with the experimental results, and their bulk moduli are in the range 35 to 69 GPa. Wide absorption
... Show MoreBackground: Estimation of the in situ expression of Fas and Fas ligand (FasL) in aborted women compared with normal human pregnancy .
Patients and Methods: A technique utilizing in situ hybridization(ISH) was performed to detect and determine the in situ expression of Fas and Fas ligand (FasL) mRNA using paraffin embedded sections of curettage samples obtained from 42 women, who were divided into two groups: 30 women with first trimester abortion and 12 women with induced abortion as control.
Results: The levels of the in situ expression of both Fas and Fas ligand (FasL) mRNA were found to be highly significant increased in group 1 as compared with group 2
(p<0.01), with a significant positive correla
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Cerium Oxide Nanoparticles (CeO2 NPs) and β-carotene are natural-source products that have recently gained an increased interest as pharmaceutical additives because of their effectiveness in living systems, but the behavior of these substances varies according to factors and conditions. The above mentioned materials were evaluated in breast normal (HBL-100) and cancer cell lines (CAL-51 and MCF-7 ) by different techniques ; MTT assay for studying cytotoxic effects, morphological changes, sqPCR, including gene expression of caspases 8 and 9, and P53. All experiments were conducted on cell lines by the use of the materials alone as well as their combination.
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Iraqi calcium bentonite was activated via acidification to study its structural and electrical properties. The elemental analysis of treated bentonite was determined by using X-ray fluorescence while the unit crystal structure was studied through X-ray diffraction showing disappearance of some fundamental reflections due to the treatment processes. The surface morphology, on the other hand, was studied thoroughly by Scanning Electron microscopy SEM and Atomic Force Microscope AFM showing some fragments of montmorillonite sheets. Furthermore, the electrical properties of bentonite were studied including: The dielectric permittivity, conductivity, tangent loss factor, and impedance with range of frequency (0.1-1000 KHz) at different temperatu
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