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.
In study of effective bioactive compounds, we have synthesized the Co((ІІ), Mn(ІІ), Fe(ІІ), Cu(ІІ), Ni(ІІ), and Zn(ІІ) complexes of the Schiff base derived from trimethoprim and2'-amino-4-chlorobenzophenone and characterized by spectroscopic (NMR, IR, Mass, UV–vis,), analytical, TGA studies and magnetic data .The solution electronic spectral study suggests the stoichiometry of the synthesized complexes and Elemental analysis detected the square planer and octahedral geometry of the compounds. The prepared metal complexes presented promoted efficiency versus the screened bacterial (Escherichia Coli and Staphylococcus aureus) antibacterial efficacy against (Staphylococcus aureus, Salmonella spp., E. coli, Vibrio spp., Pseudomona
... Show MoreThe new, standard molecular biologic system for duplicating DNA enzymatically devoid of employing a living organism, like E. coli or yeast, represents polymerases chain reaction (PCR). This technology allows an exponential intensification of a minor quantity of DNA molecule several times. Analysis can be straightforward with more DNA available. A thermal heat cycler performs a polymerization chain reaction that involves repeated cycles of heating and cooling the reactant tubes at the desired temperature for each reaction step. A heated deck is positioned on the upper reaction tube to avoid evaporating the reaction mixture (normally volumes range from 15 to 100 l per tube), or an oil layer can be placed on a reaction mixture su
... Show MoreThis research presents a new study in reactive distillation by using consecutive reaction: the saponification reaction of diethyl adipate (DA) with sodium hydroxide solution .
The effect of three parameters were studied through a design of experiments applying 23 factorial design . These parameters were : the mole ratio of DA to NaOH solution (0.1 and 1) , NaOH solution concentration (3 N and 8 N) , and batch time (1.5 hr. and 3.5 hr.) . The conversion of DA to sodium monoethyladipate(SMA)(intermediate product) was the effect of these parameters which was detected . Also , the percentage purity of the intermediate product was recorded . The results showed that increasing mole ratio of DA to NaOHsolutio
... Show Moren this research, some thermophysical properties of ethylene glycol with water (H2O) and two solvent mixtures dimethylformamide/ water (DMF + H2O) were studied. The densities (ρ) and viscosities (η) of ethylene glycol in water and a mixed solvent dimethylformamide (DMF + H2O) were determined at 298.15 K, t and a range of concentrations from 0.1 to1.0 molar. The ρ and η values were subsequently used to calculate the thermodynamics of mixing including the apparent molar volume (ϕv), partial molar volume (ϕvo) at infinite dilution. The solute-solute interaction is presented by Sv results from the equation ∅_v=ϕ_v^o+S_v √m. The values of viscosity (B) coefficients and Falkenhagen coefficient(A) of the Jone-Dole equation and Gibbs free
... Show MorePurpose: To evaluate the effect of different surface treatments on shear bond strength between dentin and IPS e.max lithium disilicate glass-ceramic. Materials and Methods: Eighteen extracted third molars were embeded in epoxy resin. The tooth was sectioned vertically in mesiodistal direction using a low speed hard tissue microtome. The buccal and lingual surfaces of each section were ground flat using 600 grit Silicone carbide paper. Eighteen ceramic discs consisted of lithium disilicate glass-ceramic were prepared with a diameter of 4.7mm and height of 2.2mm. The discs were divided in two groups (n=10): (1) IPS e.max treated with hydrofluoric acid and Monobond Plus (MBP) and (2) IPS e.max treated with Monobond Etch &Prime (MBEP). The toot
... Show MoreIn this work, the possibility to use new suggested carriers (D= Aspirin, Ibuprofen, Paracetamol, Tramal) is discussed for diclofenac drug (voltarine) by using quantum mechanics calculations. The calculation methods (PM3) and (DFT) have been used for determination the reaction path of (O-D) bond rupture energies. Different groups of drugs as a carrier for diclofenac prodrugs (in a vacuum) have been used; at their optimized geometries. The calculations included the geometrical structure and some of the physical properties, in addition to the toxicity, biological activity, and NLO properties of the prodrugs, investigated using HF method. The calculations were done by Gaussian 09 program. The comparison was made for total energies of reactan
... Show MoreA new derivative of PAM, acrylamide was copolymerized with succinic anhydride, and the reaction product reacted with three dyes, anthocyanin, bromophenol, and thymol. The prepared polymers were characterized by X-ray diffraction, FT-IR and UV-visible spectroscopy, proton nuclear magnetic resonance spectrometry, and thermal analysis. FT-IR spectroscopy showed the disappearance of two bands near 3450 and 3380 cm-1 for the stretching vibrations of the primary amine which indicates for the formation of amides. The UV-photolysis of aqueous solutions of different concentrations of the polymers was studied. Polyacrylamide-g-succinic anhydride showed an increase in polymerization under light. An increase of ~ 50% was observed for a 200 mg/L
... Show MoreBackground: The bond strength of root canal sealers to dentin was important for maintaining the integrity of the seal in root canal filling in both static and dynamic situations. In a static situation, it should eliminate any space that allowed the percolation of fluids between the filling and the wall while in a dynamic situation; it was needed to resist dislodgement of the filling during subsequent manipulation. Materials and Methods: Forty mandibular premolars were selected for this study. All canals were instrumented using ProTaper rotary instruments. Instrumentation was done with copious irrigation of 5.25% sodium hypochlorite. Roots were randomly divided into four groups according to the type of cleaning and method of root canal irrig
... Show MoreAt thermal energies near stellar conditions, nuclear reactions are sensitive to resonance strengths of the nuclear reaction cross-section. In this paper, the resonance strengths of nuclear reaction were evaluated numerically by means of nuclear reaction rate calculations using a written Matlab code, at the energies of interest in stellar nuclear reactions. The results were compared with standard reaction before and after application of a statistical analyses, to select the best parameters that made theoretical results as close as possible to the standard values. Fitting was made for different temperature ranges up to 10 GK, 0.6 GK and 0.25 GK. The evaluated results showed that as the temperature range becomes narrower, more error is ad
... Show MoreIntroduction: We aimed to assess the impact of adhesive and wires types on the tensile bond strength of fixed lingual retainers. Methods: A total of 160 intact bovine teeth were collected, cleaned, stored in 25% sodium hypochlorite, and randomly assigned to two groups based on the adhesive type: a two-step adhesive and a one-step adhesive. Each group was further divided into four subgroups based on the type of lingual retainer wire, which included (A) 8-strand braided stainless steel wire, (B) three-strand titanium retainer wire, (C) stainless steel chain, and (D) fiber-reinforced retainer. A tensile bond strength test was conducted using a universal testing machine at a controlled speed of 10 mm/min. Result: The 8-strand braided stainles
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