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.
The main goal of our research is to synthesize novel nano Zn2+ complex with the 8-(2-(dansyl chloride)azo) adenine (LA) ligand as a pH sensor because of its advantageous properties, obtained from a single molecule. The Zn2⁺- LA complex was based on the production of an intensely dark purple-colored substance with λmax at 552 nm. Molar ratio of Zn2⁺- LA complex is a 1:2 in aqueous buffer. The optimum concentration (0.3) mM, pH (2-5.5), and time (0-3) hr at pH=5.5, that in the studies followed Lambert-law Beer'
Water salinity assessment is fundamental to the management of water resources. The objective of this research is to calculate the water quality index of the Euphrates River by using mathematical methods. As well as to evaluate the water for various uses by estimating the inorganic pollution in the river water in two sites: Samawa and Nasiriya sites. Based on physiochemical characteristics such as pH, TDS, EC, and concentrations of the major ions of calcium (Ca2+), sodium (Na+), magnesium (Mg2+), potassium (K+), sulphate (SO42-) and Chloride (Cl-), bicarbonate ions (HCO3-), and minor elements of nitrate (NO32-
... Show MoreThe rubber ropes exercises affected muscle groups, which in turn affects the corners of the conditions of the body before and over the barrier where affected the time passed. To change the angle of the approaching and payment impact on passing each times the barrier 1-5. That passed over the barrier 1and gate 5 impacts on the nature of the achievement, where time has become less. Find the values of cruise missiles and other phases and stages of pitch angle other categories which it enshrines stood as compelling rejection men's 110m hurdles. Find the value of the instant messaging distances between different barriers and stages. Studies by adding rubber sling barriers race categories, measurement of kinematic variables. Emphasis on the devel
... Show MoreThe current research aims to :
•know the level of the chaotic behavior of the sample as a whole .
•Know the differences with statistical significance in disorderly behavior between the
disadvantaged and non-disadvantaged peers .
To achieve these objectives, the selected sample of Talbhalmrahlh medium and specifically
students of the second grade average, were chosen randomly stratified's (360) students
included sex (male, female) and (deprived of the Father and the non-deprived) for the
academic year (2013-2014) to the province Baghdad on both sides (Rusafa-Karkh (
As applied to them measurements of disorderly behavior, which is prepared by the researcher,
having achieved _khasaúsma of psychometric (valid
In light of today's business world, who faces challenges and intense competition as a result of the rapid evolution of technical and informational, organizations had to respond to variables through the adoption of modern management techniques that reduce the effects of risks and activating the role of the internal control system in order to contribute to the early detection of risks and reduce the negative results expected .The research is to address the problem faced by organizations which still follow the traditional methods in the control activities, and the lack of knowledge of the management and their staff of the importance of the existence of risk management and internal control system takes into account these risks, and the limit
... Show MoreAs the reservoir conditions are in continuous changing during its life, well production rateand its performance will change and it needs to re-model according to the current situationsand to keep the production rate as high as possible.Well productivity is affected by changing in reservoir pressure, water cut, tubing size andwellhead pressure. For electrical submersible pump (ESP), it will also affected by numberof stages and operating frequency.In general, the production rate increases when reservoir pressure increases and/or water cutdecreases. Also the flow rate increase when tubing size increases and/or wellhead pressuredecreases. For ESP well, production rate increases when number of stages is increasedand/or pump frequency is
... Show MoreConcentration of NORM then radiological hazard indices were investigated and assessed in different stages of oil and gas production industry that belongs to East Baghdad Oil Field. Sixteen samples of different types of materials were collected representing oil and gas production from first stage to final stage. The samples are prepared then sent to Radiation Protection Center (RPC) / Ministry of Environment for radioactivity analysis using gamma ray spectrometry system based on HPGe. The results show that max value of Ra-226 is 252.4 Bq/kg in sediment sample collected from the final stage of water treatment before it is transferred to disposal well and min value is 1.2 Bq/kg in formation water. The max. activity of Th-232 is 79.4Bq/kg al
... Show MoreAbstract
The study aims to identify the common fears of preschool children and their relationship to the approaches to parental treatment in South Al Batinah Governorate from their mother’s point of view. Total of (466) mothers were selected as the study sample. The researcher used the scale of common fear and the scale of parental treatment approaches. The results of the study have shown that the most common fear among the study sample was (the fear of darkness) in the first level with a rate of 75.03%, and in the second level came the item (my child is afraid to sleep alone) by 72.74%, in the third level came to the item (fear of seeing insects) with a rate of 67.59%, and the last one was (the fear of rain) w
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