The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies for all C-H bonds in both molecules are almost similar, 116-117 kcal/mol. The activation energy values for anthracene and phenanthreneare 149.75-161.27 and 161.24-163.00 kcal/mol, respectively.
Tetradentate complexes type [M (HL) 2] were prepared from the reaction of 2-hydroxy -1, 2-diphynel-ethanone oxime [H2L] and KOH with ( Mn II, Fe II, Co II, Ni II , Cu II and Hg II ), in methanol with (2:1) metal: ligand ratio. The general formula for Cu II and Mn II complexes are [M (HL) 2 Cl.H2O] K, for Co II [Co (HL) 2. H2O] and [M (HL) 2] for the rest of complexes. All compounds were characterised by spectroscopic methods, I.R, U.V-Vis, H.P.L.C, atomic absorption and conductivity measurements chloride content. From the data of these measurements, the proposed molecular structures for Fe II and Hg II complexes are tetrahedrals, while Mn II and Cu II complexes are octahedrals, Ni II complex adopting
... Show MoreTetradentate complexes type [M (HL) 2] were prepared from the reaction of 2-hydroxy -1, 2-diphynel-ethanone oxime [H2L] and KOH with ( Mn II, Fe II, Co II, Ni II , Cu II and Hg II ), in methanol with (2:1) metal: ligand ratio. The general formula for Cu II and Mn II complexes are [M (HL) 2 Cl.H2O] K, for Co II [Co (HL) 2. H2O] and [M (HL) 2] for the rest of complexes. All compounds were characterised by spectroscopic methods, I.R, U.V-Vis, H.P.L.C, atomic absorption and conductivity measurements chloride content. From the data of these measurements, the proposed molecular structures for Fe II and Hg II complexes are tetrahedrals, while Mn II and Cu II complexes are octahedrals, Ni II complex adopting square planar structure and the complex
... Show MoreThe compound Fe0.5CoxMg0.95-xO where (x= 0.025, 0.05, 0.075, 0.1) was prepared via the sol-gel technique. The crystalline nature of magnesium oxide was studied by X-ray powder diffraction (XRD) analysis, and the size of the sample crystals, ranging between (16.91-19.62nm), increased, while the lattice constant within the band (0.5337-0.4738 nm) decreased with increasing the cobalt concentration. The morphology of the specimens was studied by scanning electron microscopy (SEM) which shows images forming spherical granules in addition to the presence of interconnected chips. The presence of the elements involved in the super
Background: The purpose of the current study was to evaluate the efficacy of a new orthodontic bonding system (Beauty Ortho Bond) involving the shear bond strength in dry and wet environments, and adhesion remnant index (ARI) scores evaluation in regard to other bonding systems (Heliosit and Resilience Orthodontic Adhesives). Materials and methods: Sixty defect free extracted premolars were randomly divided into six groups of 10 teeth each, mounted in acrylic resin, three groups for a dry environment and three for a wet one. Shear bond strength test was performed with a cross head speed of 0.5 mm/min, while surfaces of enamel and bracket-adhesive-enamel surfaces were examined with stereomicroscope For ARI scores evaluation. Data were analyz
... Show MoreBackground: The aim of this study was to evaluate the push-out bond strength of four different obturation materials to intraradicular dentin and to determine the failure mode. Materials and method: forty straight palatal roots of the maxillary first molars teeth were used in this study, the roots were instrumented using crown down technique and rotary EndoSequence system, the roots were randomly divided into four groups according to the materials used for obturation (n=10).Group (1): AH Plus sealer and gutta-percha. Group (2): Activ GP glass ionomer sealer and Activ GP gutta-percha (Activ GP system). Group (3): Bioceramic sealer and Bioceramic gutta-percha. Group (4): GuttaFlow2 sealer and gutta-percha. For all groups single cone obturatio
... Show MoreTwo hundred fifty mid-stream urine specimens were collected from Baqubah Teaching Hospital and Al-Batool Teaching Hospital from patients with urinary tract infections (UTI). Of these investigated urine specimens, 66 (26.4%) specimens showed positive growth culture of Gram-negative bacteria. From these, Escherichia coli was the most prevalent bacteria of the examined culture (41, 62.12%). Additionally, the cup assay was used to determine colicin producers while the most efficient colicin producers were estimated by the formation of larger inhibition zone. Approximately half of the investigated E. coli isolates (20, 49 %) was colicin producers. Colicins was extracted after induction by mitomycin-C showed a concentration o
... Show MoreAfter this systematic presentation of the phenomenon of rotation of formulas, ie the construction of the verb and the verb, and the narrated narratives therein differed among the readers, it became clear to us how the difference was clear between reading and the other, and how readers have varied in their readings of the verb, As we have noted through our modest research that the phenomenon of building the verb for the actor and the effect have included the act of both past and present tense, and not limited to a specific time, and this difference in reading was not limited to a particular environment, but beyond To more than one environment This is evidenced by the readings of various readers from the environment of Kufa, Basra, Mecca,
... Show Moreالزكاة فريضة من فرائض الإسلام وعبادة من العبادات التي اقرها الشرع الإسلامي هذه الفريضة المالية التعبدية بالإضافة الى دورها المعنوي الذي يهدف الى إرساء قواعد العدالة الاجتماعية والقضاء على مشكلة الفقر في المجتمع الاسلامي وكما ينص عليها الدين الإسلامي فان لها ابعادها ووظائفها الكثيرة التي تخدم اليات العمل الاقتصادي في مجتمع يعمل وفق نظام اقتصادي أسلامي .
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The open budget means everyone in the society can get information about the government budget in order to watch the governmental works. The aim of the research is to study the concepts of open budget, its advantage, limitations, role of supporting the transparency and questioning the administrative and financial corruption. Thus reflects positively on the national economy by providing governmental information to all users whether they are individuals or belong to the political class, or any other governmental or nongovernmental organizations which are interested in these information.
In order to achieve the objectives of the research aims, we make questionnaire to see aca
... Show MoreNew complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan
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