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 optical transmission and UV-VIS absorption spectra have been recorded in the wavelength range (200-1100m) for different composition of polyaniline and polyvinyl Alcohol(PVA ) blends thin films. Polyaniline was prepared in acidic medium to enhancement the solubility and processibility, The optical energy gap (Eopt) refractive index and optical dielectric constant real and imaginary part have been evaluated. The effects of doping percentage of prepared polyaniline on these parameters was discussed and the non –linear behavior for all these parameters was investigated.
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A dynamic analysis method has been developed to investigate and characterize embedded delamination on the dynamic response of composite laminated structures. A nonlinear finite element model for geometrically large amplitude free vibration intact plate and delamination plate analysis is presented using higher order shear deformation theory where the nonlinearity was introduced in the Green-Lagrange sense. The governing equation of the vibrated plate were derived using the Variational approach. The effect of different orthotropicity ratio, boundary condition and delamination size on the non-dimenational fundamental frequency and frequency ratios of plate for different stacking sequences are studied. Finally th
... Show MoreAbstract We have been studied and analysis the electronic current at the interfaces of Au/PTCDA system according to simple quantum mode for the electronics transition rate due to postulate quantum theory. Calculation of electronic current were performed at interface of Au/PTCDA as well as for investigation the feature of electronic density at this devices. The transition of electronic current study under assume the electronic state of Au and PTCDA were continuum and the states of electrons must be closed to energy level for Au at Fermi state, and the potential at interface feature depended on structure of Au and PTCDA material. The electronic transition current feature was dependent on the driving force energy that results of absorption ene
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In this work the analysis of laser beam profile system ,using a two dimensional CCD (Charge Coupled Device) arrays, is established. The system is capable of producing video graphics that give a two dimensional image of laser beam. The video graphics system creates color distribution that represent the intensity distribution of the laser beam or the energy profile of the beam. The software used is capable of analyzing and displaying the profile in four different methods that is , color code intensity contouring , intensity shareholding, intensity cross section along two dimension x-y, and three dimensional plot of the beam intensity given in the same display.
An optical system including quantum dot cylindrical Fresnel lens (CFL) has been designed by using Zemax optical designing program. Quantum dot cylindrical Fresnel lens has a relatively small thickness compared to conventional lenses and high absorbance. It contains grooves in the form of parallel lines, and each groove represents an individual lens that works to change the path of light falling on it to a single focal line. (CFL) is characterized by its small focal length despite its large area and small thickness, due to the nature of its design that gives this feature, which is applied in many optical systems (imaging and non- imaging system). In this paper, the visual properties of the (CFL) were studied as it is one of the impor
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This paper displays the effect of uncoated and coated chopped carbon fibers with alumina Al2O3 or Tri calcium phosphate (TCP) on the impact strength of acrylic poly methyl methacrylate (PMMA) denture base resin. To improve bonding between carbon fibers and coating materials powders, the surface of carbon fibers has been treated with Para amino benzoic acid (C9H10N2O3) and poly vinyl alcohol (PVA) was also used. The morphology of the coating layers has been examined by field emission scanning electron microscope (FE-SEM). From the results, PMMA reinforced with uncoated chopped carbon fiber has high impact strength value but still have bad aesthetic. Samples prepared b
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Probit analysis is a type of regression used to analyze the relationship between a stimulus and the quantal response. Allelopathy refers to direct or indirect negative or positive effects of one plant on another through the release of chemical compounds into the environment. This study was carried out to apply probit analysis in investigating the allelopathic effects of the leaves aqueous extracts of apple of Sodom [Calotropis procera (Aiton) W.T.] on the inhibition of seed germination of African rattlebox (Crotalaria saltiana Andr.). A laboratory experiments were carried out at the Faculty of Agricultural Sciences, University of Gezira, Sudan in season 2014/15. Ten concentrations (2.3, 4.6
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