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.
Electric Quadrupole transitions are calculated for beryllium isotopes (9, 10, 12 and 14). Calculations with configuration mixing shell model usually under estimate the measured E2 transition strength. Although the consideration of a large basis no core shell model with 2ℏtruncations for 9,10,12 and14 where all major shells s, p, sd are used, fail to describe the measured reduced transition strength without normalizing the matrix elements with effective charges to compensate for the discarded space. Instead of using constant effective charges, excitations out of major shell space are taken into account through a microscopic theory which allows particle–hole excitations from the core and model space orbits to all higher orbits
... Show MoreBackground: Separation and deboning of artificial teeth from denture bases present a major clinical and labortory problem which affect both the patient and the dentist. The optimal bond strength of artificial teeth with denture base reinforced with nanofillers and flexible denture bases and the effect of thermo cycling should be evaluated. This study was conducted to evaluate and compare the shear bond strength of artificial teeth (acrylic and porcelain) with denture bases reinforced by 5% Zirconium oxide nanofillers and flexible bases under the effect of different surface treatments and thermo cycling and comparing the results with conventional water bath cured denture bases. Material and methods: Two types of artificial teeth; acrylic and
... Show MorePhenol condensed with β-keto esters via Pechmann condensation to form derivatives of Coumarin in various reaction conditions by two ways. Present paper is comparative study of synthesis Coumarin with the yield of product , reaction time and reaction conditions.
BACKGROUND: Helicobacter pylori is an important gastrointestinal infective bacteria with many serious complications including gastric erosions and ulceration, duodenal ulcer, gastric carcinoma and MALT gastric lymphoma. The gastric biopsy is commonly performed in H. pylori-positive dyspeptic individuals, and many previous researchers studied the histopathological features of infected gastric biopsies however little previous studies focused on the histopathological findings in young population in comparison to the older one. AIM: To make a focus on the histopathological effects of H. pylori infection in young patients compared with the older one and predicts the need for endoscopy in this population, also to estimates the prevalence of
... Show MoreThe study presents the modification of the Broyden-Flecher-Goldfarb-Shanno (BFGS) update (H-Version) based on the determinant property of inverse of Hessian matrix (second derivative of the objective function), via updating of the vector s ( the difference between the next solution and the current solution), such that the determinant of the next inverse of Hessian matrix is equal to the determinant of the current inverse of Hessian matrix at every iteration. Moreover, the sequence of inverse of Hessian matrix generated by the method would never approach a near-singular matrix, such that the program would never break before the minimum value of the objective function is obtained. Moreover, the new modification of BFGS update (H-vers
... Show MoreAbstract
Robust controller design requires a proper definition of uncertainty bounds. These uncertainty bounds are commonly selected randomly and conservatively for certain stability, without regard for controller performance. This issue becomes critically important for multivariable systems with high nonlinearities, as in Active Magnetic Bearings (AMB) System. Flexibility and advanced learning abilities of intelligent techniques make them appealing for uncertainty estimation. The aim of this paper is to describe the development of robust H2/H∞ controller for AMB based on intelligent estimation of uncertainty bounds using Adaptive Neuro Fuzzy Inference System (ANFIS). Simulatio
... Show MoreBackground: In dentistry, dentist takes the advantages of soft lining materials due to the viscoelastic properties. The major problem is the adhesion of the soft liner with the denture base material. Materials and Methods: Heat cured of high impact acrylic resin specimens prepared with dimensions 75x13x13mm for shear bond strength test, soft lining material (Refit and Mollosil) with a 3-mm thickness and used to join each two acrylic blocks. Also four specimens with the same previous dimensions utilized for chemical and physical surface analysis. The specimens grouped as control (without plasma) and experiment (with oxygen plasma) treated high impact acrylic specimens. Results: Plasma treatment increased the shear bond strength for both Refi
... Show MoreHydroisomerization of Iraqi light naphtha was studied on prepared Ni-Pt/H-mordenite catalyst at a temperature range of 220-300°C, hydrogen to hydrocarbon molar ratio of 3.7, liquid hourly space velocity (LHSV) 1 hr-1 and at atmospheric pressure.
The result shows that the hydrisomerization of light naphtha increases with the increase in reaction temperature at constant LHSV. However, above 270 0C the isomers formation decreases and the reaction is shifted towards the hydrocracking reaction, a higher octane number of naphtha was formed at 270 °C.