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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Background: This study aimed to assess the effect of tooth width in malocclusion in relation to normal, crowding, and spacing dentition. Materials and methods: The sample included dental casts of some dental students and orthodontic patients; their age was (18-25) years and having three groups normal, crowding, and spacing dentition groups. The sample was equally divided to three groups normal, crowding, and spacing dentition groups, each group contained 50 maxillary and 50 mandibular casts that were further subdivided by gender; all the stone casts were measured by highly sensitive digital vernier. Results and Conclusions: Non-significant side difference was found in both dental arches in the three studied groups. Males had higher mesiodis
... Show MoreThe cities are not yet a temporal status in the process of the human and civilization development. The cities consider as a life pattern, this mean that people cannot live without cities, which surround us. Several phenomena like globalization, revolution of information, technical development, increased of consumption, do not confirmed without the living in cities. The urbanization – in its simple meaning – means transferring from rural community to city community. In other word, it means that socioeconomic changes happened subject to the patterns and conditions of the urban life. Each government depend a certain policy, this policy contains set of plans and programs, that targeting to affect the population factors and the st
... Show MoreIn this work, optical system with elliptical aperture using point spread function was studied. This is due to its comparison with an optical system with a circular aperture. The present work deals with the theoretical study of intensity distribution within the image. In this work, a special formula was derived which is called the point spread function (PSF) by using a pupil function technique. The work deals with the limited optical system diffraction only (ideal system), and the system with focal shift. Also a graphic relation was founded between eccentricity and the best of focal depth given to at least (80%) of intensity.
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An experimental study was conducted to determine the performance of a solar electric refrigeration system. The system contained flat photovoltaic solar panel which absorbs the solar energy and convert it to electrical energy, used to run the refrigeration cycle. Two refrigeration cycles with electrical solar panel were used over a period of 12 months, the first one with classical parts known in refrigeration cycle, while the second one introduced heat exchanger which improves the coefficient of performance by saving the consumed energy. The coefficient of performance of these refrigeration cycles with compressor efficiency 85% are 2.102 and 2.57 respectively. The overall efficiency of the two systems are 18.9% and 23.13%.
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Objective: To evaluate two kinds of extraction (aqueous and ethanolic) for coriander using seeds, leaves and stems and
studying their antibacterial activity against nine different microorganisms.
Methodology: Coriander was selected to carry out this study. Seeds, leaves and stems were collected from local markets in
Baghdad then dried in shade for at least 10 days and grinded to fine powder. Aqueous hot extracts for 1hr. at (50
c) and
cold extracts for 24 hrs at (4
c) were performed by using seeds, leaves and stems then studied antibacterial effect against
nine different microorganisms by using well diffusion technique. Cold aqueous extracts of coriander seeds for 48 hrs. and
72 hrs and ethanolic extraction
In this research, the structural behavior of reinforced concrete columns made of normal and hybrid reactive powder concrete (hybrid by steel and polypropylene fibers) subjected to chloride salts with concentration was 8341.6 mg/l. The study consists of two parts, the first one is experimental study and the second one is theoretical analysis. Three main variables were adopted in the experimental program; concrete type, curing type and loading arrangement. Twenty (120x120x1200) mm columns were cast and tested depending on these variables. The samples were reinforced using two different bars; Ø8 for ties and Ø12 with minimum longitudinal reinforcement (0.01Ag). The specimens were divided into two main groups based o
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This study was to evaluate the role of garlic and melatonin in the reduction of the toxic effect of the drug methotrexate with concentrations 0.52 mg/ kg of body weight of rabbits on total count of white blood cells and enzymes liver functions, used in this study (90) of the male rabbits ,were randomly divided into five groups, six rabbits in each group, given all the animals normal food during the experimental period of 30 days, explained to the animals at the end of each period of experience and took blood samples to count white blood cells, measure liver function enzymes like Aspartate aminotransferase (AST), Alanine aminotransferase(ALT), Alkaline phosphatase (ALP), was reached the following conclusions: (1) The treatment of male rab
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