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.
Soaking dentures with disinfection solutions is an effective way of keeping dentures in a healthy status; however, immersions in these solutions have a negative effect on the bond strength of denture base and denture teeth. The aim of this study was to evaluate the bond strength between denture acrylic teeth and heat-cured Poly (methyl methacrylate) denture base material (with and without nano silica) after disinfection with different chemical disinfectants for a simulated period of six months. One hundred specimens of maxillary central incisors attached to PMMA were divided into two groups; 50 specimens of PMMA without nano silica and 50 specimens of PMMA reinforced with 5 wt% of nano silica. Specimens of each group were immersed in five i
... Show MoreIn this study, the kinetics for the reaction of tert-butanol esterification with acetic acid in the presence of Dowex 50Wx8 catalyst was investigated. The reaction kinetic experiments were conducted in 1000 milliliter vessel at temperatures ranged from 50 - 80 oC, catalyst loading 25-50 g/L, and the molar ratios of acetic acid to tert-butanol from 1/3 – 3/1. The reaction rate was found to increase with increasing temperature and catalyst loading. It was also found the conversion of the tert-butanol increases as the molar ratio of acid to alcohol increases from 1/3 – 3/1. The Non-ideality of the liquid phase was taken into account by using activities instead of molar fractions. The activity coefficients were calculated according to th
... Show MoreOur work included a synthesis of three new imine derivatives—1,3-thiazinan-4-one, 1,3-oxazinan-6-one and 1,3-oxazepin-4,7-dione—which contained an adamantyl fragment. These were produced via the condensation of the Schiff`s base (E)-N-(adamantan-1-yl)-1-(3-aryl)methanimine with 3-mercaptopropanoic acid; 3-chloropropanoic acid; and maleic, citraconic anhydride, respectively. These new imines were prepared via the condensation of adamantan-1-ylamine and 3-nitro-, 3-bromobenzaldehyde in n-BuOH. We obtained a good yield of products. FTIR, 1H NMR spectroscopy and C.H.N.S analysis were used to diagnostic the products. The molecular structure of (E)-N-(adamantan-1-yl
... Show MoreThe ligand [Potassium (E)-(4-(((2-((1-(3-aminophenyl) ethylidene) amino)-4-oxo-1, 4-dihydropteridin-6-yl) methyl) amino) benzoyl)-L-glutamate] was prepared from the condensation reaction of folic acid with (3-aminoacetophenone) through Schiff reaction to give a new Schiff base ligand [H2L]. The ligand [H2L] was characterized by elemental analysis CHN, atomic absorption (AA),(FT-IR),(UV-Vis), TLC, ES mass (for spectroscopes), molar conductance, and melting point. The new Schiff base ligand [H2L], reacts with Mn (II), Co (II), Ni (II), Cu (II), Cr (III) and Cd (II) metal ions and (2-aminophenol),(metal: derivative ligand: 2-aminophenol) to give a series of new mixed complexes in the general formula:-K3 [M2 (HL)(HA) 2],(where M= Mn (II) and Cd
... Show MoreIt research and descriptive sample of players Handball number (21) player (Club Husseiniya) The research aims to identify the relationship between certain components of blood and immunological speed the transition has been a test speed the transition in addition to the withdrawal of a blood sample after (5-10) minutes on the test to identify the nature of the correlation between speed and some transitional immune blood Mkonaght. The importance of research in identifying the relationship element speed in the game where one of the key elements in this game and some blood components immune where there is little of the studies, which focused on the nature of the relationship between exercise and immune blood, especially in a game of handball, e
... Show MoreBackground: The bond strength of the root canal sealers to dentin is very important property for maintaining the integrity and the seal of root canal filling. The aim of this study was to evaluate and compare the push-out bond strength of root filled with total fill Bioceramic, AH Plus and Gutta-flow®2 sealers using GuttaFusion®obturation system versus single cone obturation technique. Materials and method: sixty of mandibular premolars teeth with straight roots were used in this study, these roots were instrumented using Reciproc system, instrumentation were done with copious irrigation of 3 mL 5.25% sodium hypochlorite solution (NaOCl) during all the steps of preparation, and smear layer will be removed with 1 ml of 17% EDTA kept in
... Show MoreBackground: The bond strength of the root canal sealers to dentin is very important property for maintaining the integrity and the seal of root canal filling. The aim of this study was to evaluate and compare the push-out bond strength of root filled with total fill Bioceramic, AH Plus and Gutta-flow®2 sealers using GuttaFusion®obturation system versus single cone obturation technique. Materials and method: sixty of mandibular premolars teeth with straight roots were used in this study, these roots were instrumented using Reciproc system, instrumentation were done with copious irrigation of 3 mL 5.25% sodium hypochlorite solution (NaOCl) during all the steps of preparation, and smear layer will be removed with 1 ml of 17% EDTA kept in
... Show MoreNew series of metal ions complexes have been prepared from the new ligand 1,5- Dimethyl-4- (5-oxohexan-2- ylideneamino) -2-phenyl- 1H-pyrazol-3 (2H)-one derived from 2,5-hexandione and 4-aminophenazone. Then, its V(IV), Ni(II), Cu(II), Pd(II), Re(V) and Pt(IV) complexes prepared. The compounds have been characterized by FT-IR, UV-Vis, mass and 1H and 13C-NMR spectra, TGA curve, magnetic moment, elemental microanalyses (C.H.N.O.), chloride containing, Atomic absorption and molar conductance. Hyper Chem-8 program has been used to predict structural geometries of compounds in gas phase, the heat of formation, (binding, total and electronic energy) and dipole moment at 298 K.
A new Schiff base of 4- flourophenyl-4- nitrobenzyliden (L) ,was prepared and used to prepare a number of metal complexes with Cr (III) , Fe (III), Co(II) ,Ni (II) and Cu (II). These complexes were isolated and characterized by (FITR),UV-Vis spectroscopy and flame atomic absorption techniques in addition to magnetic susceptibility, and conductivity measurements. The study of the nature of the complexes formed in ethanol was done following the molar ratio method gave results, agreed with those obtained from isolated solid state studies. The antibacterial activity for the ligand and its metal complexes were examined against two selected microorganisms, Pseudomonas aeruginosa and Staphylococcus aureus.The results indicated that the complexes
... Show MoreThe present work shows a theoretical results that have been used the functional Hybrid of three parameters Lee-Yang-Parr (B3LYP) of the quantum mechanical approach for density functional theory with (Spanish Initiative for Electronic Simulations with Thousands of Atoms) SIESTA code. All calculations were carried out employing the used method at the Gaussian 09 package of programs. It was reported the main point for research on dominance of the bandgap of elongated pi-conjugated molecules by using different chemical groups replacing hydrogen atom in the most molecules that used in this work. The side groups creates another factor that controls the value of the band gap. The dihedral angle between the two pheny
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