The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage reactions the activation energies range from 163.535 to 165.116 kcal/mol, the reaction energies are nearly constant, 117.500kcal/mol. The geometries of the transition states and reaction products are discussed too.
A numerical investigation has been performed to examine the effect of fluorine concentration on the chain reaction mechanisms and parameters of hydrogen fluoride (HF) chemical laser. The practical difficulties associated with this type of lasers impose that an alternative route might be quite useful. Thus, particular attention was paid to develop a computer program to investigate various processes. The results of this computer simulation program proved their credibility when compared with the little published data. This computer program is called Reaction Rate Simulation Model (RRSM). An entirely new approach to emulate the reaction mechanisms has been followed. The effectiveness of reaction rates in the processes of HF lase
... Show MoreA theoretical investigation is carried out to study the effect of a pencil electron beam propagating inside the plasma region determining the hydrodynamic densities distribution with the aid of numerical analysis finite deference method (FDM).The plasma is generated and trapped by annular electron beams of fixed electron density 1x1014 m-3. The result of the study shows that the hydrodynamic density behaves as the increase in pencil electron beam. The hydrodynamic density ratio goes to more than double as the increase in pencil electron beam density to 1x1018 m-3.
Communication and media technologies have seen several changes in the last two decades. These changes put the basis for the emergence of communicative and media practices on several levels including political, economic, technological and artistic. And these, in turn, led to the emergence of new media trends and phenomena in various areas of media worthily to be studied and researched for example online advertisings. Online advert
... Show MoreBackground and objectives: This study aimed at testing the effect of plastic sleeve or barrier, used to cover the guide of the light cure unit to prevent cross-infection, on the shear bond strength and site of bond failure of stainless steel and ceramic orthodontic brackets. Materials and methods: Forty orthodontic brackets; twenty stainless steel and twenty ceramic brackets bonded to forty extracted human maxillary first premolars using light cure adhesive cured with and without the use of a protective plastic barrier on the guide. Comparing the effect of this barrier on the shear bond strength and adhesive remnant index was performed using an independent t-test and Chi-square test. Results: The protective barrier had decreased the shear b
... Show MoreBackground: Thermocycling simulates the temperature dynamics in the oral environment. This in vitro study done to measure and compare the effect of thermocycling on the shear bond strength of stainless steel and sapphire brackets bonded to human enamel teeth using light cured orthodontic adhesive and debonded at various time, and to measure adhesive remnant index after debonding. Materials and Methods: one-hundred-twenty extracted upper first premolars for orthodontic reason were used in this study; depending on weather thermocycled or not, the sample was divided into two main groups, then within each group 30 teeth were used for stainless-steel brackets (Bionic®) and for sapphire brackets (Pure®). Both groups were subdivided into three
... Show MoreThe purpose of this paper is to identifying the relationship between some visual functions and the level of achievement of air rifle shooting among young Iraqi female, and identifying the relationship between some functional variables of the respiratory and nervous systems at the level of achievement of air rifle shooting among young Iraqi female. The researchers used the descriptive approach in the correlative relationships style for its suitability and the research problem. The researchers determined the research community by the intentional method represented by (10) young female shooters who represent the national team with air rifle shooting effectiveness, and who represent (100%) of the research community. One of the most important re
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Through this study, I tried to identify the grammatical efforts of one of the most important authors of the footnotes that were built on the luminous benefits marked with (Explanation of Mulla Jami in Grammar), and he is Sheikh Isamah Allah Al-Bukhari, who died in the eleventh century AH, trying as much as possible to stay away from the path of tradition in repeating the efforts of Those who preceded me in explaining the grammatical efforts of many grammarians, and perhaps what helped me in this is the characteristics that characterize the notes owners that may distinguish them from other owners of grammatical authorship, as a result of what characterized the personality of the notes owners from the predominance of the in
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A novel Schiff base ligand (DBC) synthesized from 4-chlorobenzoic acid, along with its Cu (II) and Co (II) complexes, was prepared and characterized using FT-IR, 1H and 13C-NMR, UV-Vis spectroscopy, as well as magnetic and conductivity measurements. Based on this, a tetrahedral structure of [M(DBC)Cl2] was proposed for the complexes. Antioxidant activity of the compounds was assessed and compared to ascorbic acid, revealing that the copper complex exhibited superior antioxidant properties compared to the cobalt complex and the ligand. Furthermore, the antibiofilm potential of the copper and cobalt complexes was assessed against five clinically relevant bacterial species (P.aeruginosa, E.coli, K.pneumoniae, S.aureus and S.typhi) usin
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