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.
A new mode of methodology was adopted in the assay of PM- HCL based on the use of water crystal gel bead made of poly acrylic acid in which the gel beads were left to absorbe persulphate solution that is necessary for the oxidation of PM- HCL in aqua media . The water crystal act as a reserviour for S2O82- . Optimum parameters were studied giving to specify the chemical and physical parameters. Two line manifold was used .The flow rates of 1.5 and 1.2 ml.min-1 was used , 3 gel beads , 120 μL sample volume , a linear dynamic range extend from 0.01- 18 mmol.L-1. A correlation coefficient (r) of 0.9991while the percentage linearity (r2%) of 99.82% with R.S.D% at 8 mmol.L-1 promethazine-HCl is less than 0.5% (ten replicates) and a detection
... Show MoreThe Compressional-wave (Vp) data are useful for reservoir exploration, drilling operations, stimulation, hydraulic fracturing employment, and development plans for a specific reservoir. Due to the different nature and behavior of the influencing parameters, more complex nonlinearity exists for Vp modeling purposes. In this study, a statistical relationship between compressional wave velocity and petrophysical parameters was developed from wireline log data for Jeribe formation in Fauqi oil field south Est Iraq, which is studied using single and multiple linear regressions. The model concentrated on predicting compressional wave velocity from petrophysical parameters and any pair of shear waves velocity, porosity, density, and
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Background: Depression is a state of low mood and aversion to activity, it can affect a person's thoughts, behavior and sense of well-being. It can affect oral health and lead to an increased risk of dental caries. Dental caries is the most common oral infectious diseases that stresses the immune system and causes changes in cellular and molecular components of peripheral blood and C-Reactive Protein is one of these components, considered a key biomarker of inflammation. This study was conducted to assess the effect of depression status on dental caries among 17 years old secondary school female students in relation to salivary C-Reactive Protein. Materials and Methods: A cross sectional study was carried and the whole sample composed of
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The assignment of suitable sites for water harvesting techniques is a promoted strategy to be introduced to the community, for handling the water scarcity and risk due to floods. In the eastern part of Missan, water is always hampered due to the limited availability during the drought, while floods frequently and intensely occur in the wet season. This study aimed to choose the potential and suitable sites for applied water harvesting system using remote sensing techniques and analytic hierarchy process (AHP). Ali Al-Garbi city is divided into three watersheds (site1, site2, and site3), which have been characterized by flash floods that produce high quantities of runoff. The six parameters: slope, lineament density, drainage den
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New series of 4, 4'-((2-(Aryl)-1H-benzo [d] imidazole-1, 3 (2H)-diyl) bis (methylene)) Diphenol (3a-g) was successfully synthesized from cyclization of the reduction product of bis Schiff bases (2) with aryl aldehydes bearing phenolic hydroxyl in the presence of acetic acid. The structure of these compounds was identified from FT-IR, 1H NMR, 13C NMR and EIMs. The Antioxidant capability was screened by DPPH and FRAP assays. Both assays showed antioxidant capability more than BHT as well. Compounds 3b and 3c showed antioxidant capacity slightly less than ascorbic acid. The docking study for theses compound was carried out as III DNA polymerase inhibitor. The results of docking demonstrated that the increase in hinderances around phenolic hydr
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He research specifies subjects which may contribute in improve productivity of the General Company for vegetable oil product/ Al-Farab factory and aims to release the relationship between system Quick Response Manufacturing (QRM) and scheduling operations.
The Implementation was in the general company for vegetable oil product (Al-Farab factory), Universe Factory It suffers from a failure to follow Scheduling in its operations And not taking into account the lead times And delays in product delivery dates, Here are drawing the attention of the administration in the factory to use Quick Response Manufacturing (QRM) to control the energy and inventory, machin
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Resumen
El presente trabajo nace de una inquietud por la enseñanza del español en Irak a nivel universitario especialmente ante las dificultades que los alumnos árabes en general, e iraquíes en particular, encuentran en su proceso de aprendizaje. Nuestra primera inclinación fue, pues, prestar una atención directa y cercana al alumno como sujeto del aprendizaje, así como a lo que el alumno produce como resultado del mismo. En el presente trabajo pretendemos dotar al estudiante de los conocimientos lingüísticos necesarios para poder interaccionar en una variedad de situaciones y enfrentarse a problemas cotidianos, de manera que desarrolle las destrezas comunicativas que le permitan establecer una co
... Show MoreThe research to knows some biomechanics variables in different spots with and without players in basketball youth players and analysis by using destructive method in surfing study and the research were applied for jump shoot from one of basketball players in ( middle , left , right ) in side zone and out of zone also from three point shoot with and without defense and we depend on successful shoot on analyze .The results and conclusions that center of weight of the player on standby on high and knee angel and hips were more wide also the two angle of wrist , elbow on start of shooting be more wide with defender more than without defender .the maximum high center of weight and shooting angle and ball entrance being less degree with defender
... Show MoreRemoving Congo red (CR) is critical in wastewater treatment. We introduce a combination of electrocoagulation (EC) and electro-oxidation (EO) to address the elimination of CR. We also discuss the deposition of triple oxides (Cu–Mn–Ni) simultaneously on both anodic and cathodic graphite electrodes at constant current density. These electrodes efficiently worked as anodes in the EC-EO system. The EC-CO combination eliminated around 98 % of the CR dye and about 95 % of the Chemical Oxygen demand (COD), and similar results were obtained with the absence of NaCl. Thus, EC-EO is a promising technique to remove CR in an environmentally friendly pathway.
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