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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
The nuclear level density parameter
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The nuclear level density parameter  in non Equi-Spacing Model (NON-ESM), Equi-Spacing Model (ESM) and the Backshifted Energy Dependent Fermi Gas model (BSEDFG) was determined for 106 nuclei; the results are tabulated and compared with the experimental works. It was found that there are no recognizable differences between our results and the experimental -values. The calculated level density parameters have been used in computing the state density as a function of the excitation energies for 58Fe and 246Cm nuclei. The results are in a good agreement with the experimental results from earlier published work.

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Publication Date
Thu Nov 08 2018
Journal Name
Chemistry – A European Journal
Magnetic Shielding, Aromaticity, Antiaromaticity and Bonding in the Low‐Lying Electronic States of S <sub>2</sub> N <sub>2</sub>
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Aromaticity, antiaromaticity and chemical bonding in the ground (S0), first singlet excited (S1) and lowest triplet (T1) electronic states of disulfur dinitride, S2N2, were investigated by analysing the isotropic magnetic shielding, σiso(r), in the space surrounding the molecule for each electronic state. The σiso(r) values were calculated by state-optimized CASSCF/cc-pVTZ wave functions with 22 electrons in 16 orbitals constructed from gauge-including atomic orbitals (GIAOs). The S1 and T1 electronic states were confirmed as 11Au and 13B3u, respectively, through linear response CC3/aug-cc-pVTZ calculations of the vertical excitation energies for eight singlet (S1–S8) and eight triplet (T1–T8) electronic states. The aromaticities of S

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Publication Date
Fri Sep 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Kinetic Study of Transesterification Reaction of Edible Oil Using Heterogenous Catalyst
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AlPO4 solid acid catalyst was prepared in order to use it in transesterification reaction of edible oil after supporting it with tungsten oxide. The maximum conversion of edible oil was obtained 78.78% at catalyst concentration (5gm.), temperature 70°Ϲ, 30/1 methanol/edible oil molar ratio, and time 5hr. The study of kinetics of the transesterification reaction of edible oil indicates that the reaction has an order of 3/2, while the value of activation energy for  transesterification reaction is 51.367 kJ/mole and frequency factor equal 26219.13(L/ mol.minute).

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Publication Date
Wed Oct 02 2024
Journal Name
Journal Of International Crisis And Risk Communication Research
Manufacturing Consent: A Critical Discourse Analysis of Benjamin Netanyahu's Speech to the United States Congress in 2024” has been accepted for publication in
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In this paper, the researchers investigate Prime Minister Benjamin Netanyahu's speech before a joint session of the US Congress on July 25, 2024. The researchers primarily aim at highlighting the ideology behind Netanyahu's speech by using qualitative research through the application of critical discourse analysis (CDA), which is employed here in in order to show how certain linguistic choices can manipulate and determine concepts related to power and ideology. The CDA method used is Discourse Historical Approach with the main focus on argumentation management through discursive strategies. The researchers adopt DHA by Wodak (2009) with focusing on the taxonomy of social actor representation by Van Leeuwen (2008). The study reveals th

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Publication Date
Fri May 17 2024
Journal Name
Annals Of Applied Sport Science
Psychological Well-being and Its Relationship with the Functional Creativity of Female Professors of Gymnastics in the Colleges of Physical Education and Sports Sciences in Iraq
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Background. Teaching quality in gymnastics is influenced by teachers' performance and attitudes, leading to increased functional creativity and psychological well-being. This, in turn, contributes to the success of the sports institution by enhancing the overall performance and overall well-being of the students. Objectives. The research aims to assess the psychological well-being and functional creativity of female gymnastics professors in Iraqi colleges of physical education and sports sciences, focusing on their level of well-being and the relationship between these factors. Methods. The researchers used a descriptive survey method to survey female gymnastics professors at 16 colleges in Iraq's physical education and sports science

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
sybthesis and characterization of oxazepine and oxazepane from reaction
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Schiff bases were prepared prepared Baaan NMR to some elements of which have contributed to the results of different methods in diagnosis prove structural formulas of compounds prepared

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Publication Date
Thu Sep 13 2018
Journal Name
Baghdad Science Journal
The Prognostic Value of some Epithelial-Mesenchymal Transition Markers and Metastasis-Related Markers in Human Transitional Cell Carcinoma of the Bladder
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Recent reports provided evidence that epithelial to mesenchymal transition (EMT) and some matrix metalloproteinases (MMPs) contribute to the invasion and metastasis of cancer cells. This study investigated the expression pattern of some EMT markers (E-cadherin and Vimentin) and some MMPs (MMP-2 and MMP-9) in transitional cell carcinoma (TCC). Fifty five paraffin embedded biopsies were included in this study. Expression pattern of E-cadherin and Vimentin was evaluated by immunohistochemistry while cytoplasmic mRNA expression of both MMP-2 and MMP-9 were determined by in situ hybridization. The expression of all markers were significantly increased with the increase of patient's age (? 50 years), and furthermore an increase in men expression

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Publication Date
Fri Sep 15 2023
Journal Name
Al-academy
Space suitability and its functional implications in interior design
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The current research dealt with the study of space compatibility and its role in enhancing the functional aspect of the design of the interior spaces of isolation hospitals by finding a system or format that is compatible with the nature of the changes occurring in the structure and function of the space system, as well as contributing to enhancing compatibility between the functional aspect and the interior space. Therefore, the designer must The interior is the study of the functional and spatial aspects as they are the basic aspects for achieving suitability, and through the interaction between the person and the place, the utilitarian performance characteristics are generated that the interior designer is interested in and tries to d

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Publication Date
Sun Jun 30 2019
Journal Name
Journal Of The College Of Education For Women
The poetry of the sensory image of Ibn Dannir al-Musli poems (B627 H.)
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تُعبّرُ الصُّورةُ الحسَّيةُ في شعرِ ابن دُنَينير الموصليِّ([i]) في بنيتها عن تجربةِ الشاعرِ الوجدانيةِ والذهنيةِ, وأفكارهِ ومشاعرِهِ؛ فيصوغُ بها مَفهومًا جديدًا للواقعِ الماديِّ والمعنويِّ، الذي يتسمُ بالوضوحِ أولاً، وبالقرْبِ من الذهنِ ثانيًا، للربْطِ بين الحواسِّ الإنسانيةِ والمعاني الذهنيةِ، لِتُقَدِّمَ الصُّورةُ الحسيَّةُ إلى ((المتلقي صُورًا مرئيةً، يُعادُ تشكيلُها سياق

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Publication Date
Sun Sep 04 2011
Journal Name
Baghdad Science Journal
Spectroscopic Study for Resonance Effects on the Carbonyl Double Bond Order in Urea Schiff Bases Which Contain Conjugated System
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In this work we prepared some schiff bases by condensation urea and benzaldehyde or its derevative ( bromo benzaldehyde or hydroxy benzaldehyde ) as ( 1 : 1 ) mole ( urea : benzaldehyde or its substitution ) to prepare compounds ( A1 , B1 , C1 , D1 , E1 , F1 , G1 ) and ( 1 : 2 ) mole ( urea : benzaldehyde or its substitution ) to prepare compounds ( A2 , B2 , C2 , D2 , E1 , F2 , G2 ) . The prepared compounds identified spectroscopic by infrared spectroscopy FT-IR and Thin layer chromotography T.L.C . The force constant calculated from the wave number for the carbonyl stretching from FT-IR chart and by using the following equation K = 4?2C2?'2? The change in double bond order for carbonyl deteremined in according with some past re

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