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.
Background: The present study was conducted to evaluate the effects of different bleaching methods on the shear bond strength of orthodontic Sapphire brackets bonded to human premolars teeth using light cured composite resin and to determine the predominant site of bond failure. Materials and Methods: Thirty freshly extracted human premolars were selected and randomly divided into three groups (10 per group). These groups are: control (unbleached) group, hydrogen peroxide group (HP) 37.5% ; which is the in- office bleaching method group, carbamide peroxide group (CP) 16%; which is the at- home bleaching method group. After bleaching process was performed, all the teeth stored in distilled water in a sealed container at room temperature for
... Show MoreBackground: This study was aimed to investigate the effect of three lingual button (Nickel free / rectangular base, Nickel free / round base and Composite) and bonding environment, wet and dry enamel surface, on: the shear bond strength (SBS) of light and self-cured Resin Modified Glass Ionomer Cements, and the debonding failure sites. Materials and method: One hundred twenty no-carious, free of cracks maxillary first premolar teeth were selected. Three types of orthodontic lingual buttons were used in this study: Nickel free / rectangular base, Nickel free / round base and Composite buttons. The teeth were divided into two groups of sixty teeth each. One group was used for testing the chemically cured GC Fuji Ortho Resin modified Glass Io
... Show MoreWithin this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on
... Show MoreBackground: The aim of this study was to comparatively evaluate the push out bond strength (PBS) of root canal fillings using four different obturation techniques (single cone (SC), cold lateral compaction (CLC), continuous wave (CW), and carrier based gutta percha (CBG)). Materials and Methods: Forty mandibular premolar decoronated and instrumented with rotary ProTaper to F3 then teeth were divided randomly into 4 groups of 10 teeth for each as follow: group (I) single- cone obturation with matched-taper gutta-percha, group (II) cold lateral compaction technique, group (III) continuous wave of obturation technique, and group( IV) carrier based gutta-percha technique. Zinc oxide eugenol (ZOE) sealer was used as a root canal sealer for the
... Show MoreObjectives: This study aimed to evaluate and compare the effect of plasma treatment versus conventional treatment on the micro shear bond strength (μSBS), surface roughness, and wettability of three different CAD/CAM materials. Materials and methods: Sixty cylindrical specimens (5 mm diameter ×3 mm height) were prepared from three different CAD/CAM materials: Group A: Zirconia, Group B: Lithium disilicate, and Group C: Resin nano-ceramic. Each group was subdivided into two subgroups according to surface treatment used: Subgroup I: Conventional treatment, zirconia was sandblasted with Al2O3, while lithium disilicate and resin nano-ceramic were etched with hydrofluoric acid. Subgroup II: Plasma treatment, the surface of each material was tr
... Show MoreCarbon dioxide (CO2) capture and storage is a critical issue for mitigating climate change. Porous aromatic Schiff base complexes have emerged as a promising class of materials for CO2 capture due to their high surface area, porosity, and stability. In this study, we investigate the potential of Schiff base complexes as an effective media for CO2 storage. We review the synthesis and characterization of porous aromatic Schiff bases materials complexes and examine their CO2 sorption properties. We find that Schiff base complexes exhibit high CO2 adsorption capacity and selectivity, making them a promising candidate for use in carbon capture applications. Moreover, we investigate the effect of various parameters such as temperature, and pressu
... 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
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