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Reaction pathways and transition states of the C-C and C-H bond cleavage in the aromatic pyrenemolecule - A Density Functional study
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The activation and reaction energies of the C-C and C-H bonds cleavage in pyrene molecule are calculated applying the Density Functional Theory and 6-311G Gaussian basis. Different values for the energies result for the different bonds, depending on the location of the bond and the structure of the corresponding transition states. The C-C bond cleavage reactions include H atom migration, in many cases, leading to the formation of CH2 groups and H-C≡C- acetylenic fragments. The activation energy values of the C-C reactions are greater than 190.00 kcal/mol for all bonds, those for the C-H bonds are greater than 160.00 kcal/mol. The reaction energy values for the C-C bonds range between 56.497 to 191.503 kcal/mol. As for the C-H cleavage reactions the activation energies range from 163.535 to 165.116 kcal/mol, the reaction energies are nearly constant, 117.500kcal/mol. The geometries of the transition states and reaction products are discussed too.

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Publication Date
Sun May 02 2021
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Value at risk simulation in a fixed return stock portfolio using the Monte Carlo simulation model The concept of a bond portfolio
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This research aims to predict the value of the maximum daily loss that the fixed-return securities portfolio may suffer in Qatar National Bank - Syria, and for this purpose data were collected for risk factors that affect the value of the portfolio represented by the time structure of interest rates in the United States of America over the extended period Between 2017 and 2018, in addition to data related to the composition of the bonds portfolio of Qatar National Bank of Syria in 2017, And then employing Monte Carlo simulation models to predict the maximum loss that may be exposed to this portfolio in the future. The results of the Monte Carlo simulation showed the possibility of decreasing the value at risk in the future due to the dec

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Publication Date
Sat Jan 01 2022
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees21gr
Challenges facing the transition of traditional cities to smart: Studying the challenges faced by the transition of a traditional area such as Al-Kadhimiya city center to the smart style
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Challenges facing the transition of traditional cities to smart: Studying the challenges faced by the transition of a traditional area such as Al-Kadhimiya city center to the smart style

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Publication Date
Tue Mar 30 2021
Journal Name
Baghdad Science Journal
Variant Domination Types for a Complete h-ary Tree
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Graph  is a tool that can be used to simplify and solve network problems. Domination is a typical network problem that graph theory is well suited for. A subset of nodes in any network is called dominating if every node is contained in this subset, or is connected to a node in it via an edge. Because of the importance of domination in different areas, variant types of domination have been introduced according to the purpose they are used for. In this paper, two domination parameters the first is the restrained and the second is secure domination have been chosn. The secure domination, and some types of restrained domination in one type of trees is called complete ary tree  are determined.

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Global Pharma Technology
Analytical Study for the Ability of Some Polymers to Gain Transitional Elements Ionsions in Different Temperature, PH Acidity Functional and Time Situations
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The compound [K1] was synthesized from the reaction of dichloromethane with linear alkyl benzene (Lab9) using ethanol as a solvent, and from(chloro methyl)-4-nonylbenzene) [K1] it was possible to synthesize the compound Z(4-(nonan-3-yl)phenyl) methane amine) [K2] containing the amine group by synthesized from [K2] reaction with appropriate phenolic aldehydes and using Ethanol as a solvent in the preparation of vinyl chloride4-(((4-nonylbenzyl)imino)methyl)phenol-4-(((4-nonylbenzyl)imino methyl)benzene-1,3diol) [K3-K4] bases has been used. Preparation of a number of Phenolic polymers4-(2- hydroxy-3.5-dimethylbenzyl)-2-methyl-6-(((4-4-(2hyroxy-3, 5-dimethylbenzyl)-2-methyl-6(((4 nonylbenzyl) imino) methyl) benzene-phenolnonylbenzyl) imino) me

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of etchant type and the use of silane on the shear bond strength of composite resin to porcelain
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Background: This study was formulated to compare the effect of 5%hydrofluoric acid in comparison to 37%phosphoric acid with and without the application of silane on bond strength of composite to porcelain. Materials and Methods: Specimen preparation was divided in to two phases, metal-disks fabrication (8mm-diameter and 4mm-thickness) and ceramic veneering. Thirty two specimens were prepared, sandblasted with 50 μm aluminum oxide, and divided into four groups of eight samples. Groups I and III were etched with 37%phosphoric acid while groups II and IV were etched with 5%hydrofluoric acid; and groups I and II were silaneted while groups III and IV were not. Heliobond, and resin composite were applied to each specimen using a plastic transpa

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Publication Date
Sat Apr 01 2023
Journal Name
Journal Of Language Studies
Syntactic Deviation in Abdul-Wahhab Al-Bayyati Poetry With Reference to English Syntax A Functional Study
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This research is an attempt to study aspects of syntactic deviation in AbdulWahhab Al-Bayyati with reference to English. It reviews this phenomenon from an extra-linguistic viewpoint. It adopts a functional approach depending on the stipulates of systemic Functional Grammar as developed by M.A.K. Halliday and others adopting this approach. Within related perspective, fairly’s taxonomy (1975) has been chosen to analyze the types of syntactic deviation because it has been found suitable and relevant to describe this phenomenon. The research hypothesizes that syntactic deviation is pervasive in Arabic poetry, in general and in Abdul-Wahhab Al-Bayyati Poetry in specific, and can be analyzed in the light of systemic Functional Grammar

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Publication Date
Sat Jun 01 2024
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis and Study the Biological Activity of Some New Pyrazole Compounds Containing 1,3,4-Oxadiazole Unite Through Vilsmeier–Haack Reaction
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Publication Date
Mon May 01 2023
Journal Name
Journal Of Engineering
The Effect of Type of Fiber in Density and Splitting Tensile Strength of SIFCON
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SIFCON is characterized as a construction material of high ductility and very high strength. It is suitable for concrete structures used for special applications. However, the density of SIFCON is much higher than that of Fiber Reinforced Concrete (FRC) due to the need for a large amount of high-density steel fibers. This work examines the split tensile behavior of modified weight slurry infiltrated fiber concrete utilizing a mixture of two types of fibers, steel fiber, and polyolefin fiber. For the investigation, 30 cylinders and 15 cubes were poured. The used volume fraction (V.F) is (6 %) and the use of five series once as each type separately and once a hybrid in proportions of 2/3 polyolefin with 1/3 steel fiber and

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Publication Date
Tue Mar 01 2016
Journal Name
Journal Of Engineering
Semi-Batch Reactive Distillation of Consecutive Reaction : The Saponification Reaction of Diethyl Adipate with Sodium Hydroxide Solution
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This 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

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Publication Date
Fri Jun 01 2018
Journal Name
Iraqi Journal Of Science
Cleavage of mucin and salivary agglutinin by partiallypurified protease from native strain of Streptococcus mutansan67
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