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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
Mon Feb 25 2019
Journal Name
Iraqi Journal Of Physics
Density distributions and form factors of the exotic 8B nucleus
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Results of charge, neutron and matter densities and related form factors for one- proton halo nucleus 8B are presented using a two- frequency shell model approach. We choose a model space for the core of 7Be different from that of the extra one valence proton. One configuration is assumed for the outer proton to be in 1p1/2 - shell. The results of the matter density distributions are compared with those fitted to the experimental data. The calculated proton and matter density distributions of this exotic nucleus exhibit a long tail behavior, which is considered as a distinctive feature of halo nuclei. Elastic electron scattering form factors of this exotic nucleus are also studied. The effects of

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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
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
QTAIM study of the bonding in triosmium trihydride cluster [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8]
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    The Atoms in Molecules (AIM) analysis for triosmium cluster, which contains trihydridede, carbon, carbonyl and 2-methylbenzothiazolide ligands, [Os3(µ-H)3(µ3-ɳ2-CC7H3(2-CH3)NS)(CO)8] is reported. Bonding features in this cluster has been analyzed based on QTAIM ("Quantum Theory of Atoms in Molecules") in this work. The topological indices derived from electron density of relevant interactions in triosmium compound have been studied. The major interesting point of the AIM analyses is that the core of part (Os3H3) reveals the absence of any critical points and bond paths connecting any pairs of O

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Publication Date
Wed Dec 30 2015
Journal Name
College Of Islamic Sciences
Achieve breastfeeding book and theft book To the end of the door cut the way of the manuscript Sailing Forum for Sheikh Ibrahim bin Mohammed Halabi (T: 659 H): Study and achieve
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Achieve breastfeeding book and theft book
To the end of the door cut the way of the manuscript
Sailing Forum for Sheikh Ibrahim bin Mohammed Halabi
(T: 659 H)

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Publication Date
Sat Feb 22 2020
Journal Name
Journal Of Economics And Administrative Sciences
The impact of time management on the performance of the functional business: Survey study at Al Salam General Company for Communications and Information Technology
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The aim of the research is to know the level of time management application and its impact on the performance of the job, a survey search in the general company for communication and information technology and provide recommendations that help employees to optimize the use of time and improve performance, which is an important element in controlling the various functions of the company. In order to achieve the objectives of the research, the questionnaire was based on two main variables and distributed to a random sample of (44) employees in the company out of (308) employees, thus the proportion of the sample (14%). After collecting the samples from the sample, there are (6) incomplete forms that have been retri

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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
Mon Sep 28 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of smear layer on push-out bond strength to dentin of Bioceramic sealer (In vitro study)
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Background: Sealers should demonstrate adhesive properties to dentin, decreasing the chance of endodontic treatment failure. Increased adhesive properties to dentin may lead to greater strength of the restored tooth, which may provide greater resistance to tooth fracture and clinical longevity of an endodontically treated tooth. The aim of this study was to evaluate the shear bond strength of Bioceramic iRoot SP sealer, AH plus sealer and Apexit plus sealer in absence or presence of smear layer using push out bond strength test. Materials and Methods: Sixty straight single roots of the mandibular premolars were selected for this study. All canals were instrumented using ProTaper rotary instruments to achieve tapered canal walls, instrumenta

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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
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
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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