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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 Jan 01 2007
Journal Name
Al Mustansiriya Journal Of Pharmaceutical Sciences
Synthesis and study of the mixed ligand (phenylalanine and anthranilic acid) with some transition Ions
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This paper presents the synthesis and study of some new mixed-ligand complexes containing anthranilic acid and amino acid phenylalanine (phe) with some metals . The resulting products were found to be solid crystalline complexes which have been characterized by using (FT-IR,UV-Vis) spectra , melting point, elemental analysis (C.H.N) , molar conductivity . The proposed structure of the complexes using program , chem office 3D(2000) . The general formula have been given for the prepared complexes : [M(A-H)(phe-H)] M(II): Hg(II) , Mn(II) ,Co(II) , Ni(II) , Cu(II) , Zn(II) , Cd(II) . A = Anthranilic acid = C7H7NO2 Phe = phenylalanine = C9H11NO2

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Publication Date
Fri Jan 19 2018
Journal Name
Journal Of Global Pharma Technology
Synthesis, Characterization and Study of Electrical Properties of Some New Aromatic Polyester
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This research discloses the synthesis of various polyester resins, the polyesters containing homoring aromatic and others heterocyclic were synthesized by the condensation polymerization of suitable monomers (which are containing variety function groups in different structures) with phthalic anhydride. The main objective is synthesis of new polyester with keeping a reasonable electrical insulating behavior. The structural of polymer was characterized by Fourier Transform infra-red spectroscopy FTIR and HNMR. The dielectric constant (real ε' and imaginary parts ε") and AC conductivity (σAC) for all the polyester samples are studied by varying the frequency (30, 50, 70, 90, 120, 300, 500Hz and 1KHZ) at 25⁰ C. Indeed, study of the electri

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Publication Date
Sun Dec 16 2018
Journal Name
Al-academy
Graphic Design and Functional Applications in the Interior Space
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The overlap between science and knowledge is a feature of the 21st century. This integration, which crosses the traditional boundaries between academic disciplines, has occurred because of the emergence of new needs and new professions. This overlap has overshadowed the arts in general and design in particular. The Design achievements have not been far away from the attempts of integration of more than one type or design application to produce new outputs unique in its functional and aesthetic character, including the terms of internal graphic design.

The researcher raises the question of the functional dimension of graphic design in the internal space, in order to answer it through the methodological framework, which includes th

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Publication Date
Sun Jun 08 2025
Journal Name
Journal Of Sport Sciences
The school system and its relationship to the evolution of some indicators of physical and functional skills in a lesson and basketball
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Publication Date
Mon Aug 20 2018
Journal Name
Physical Review E
Dynamical density-functional-theory-based modeling of tissue dynamics: Application to tumor growth
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Publication Date
Sat Mar 21 2020
Journal Name
Electronic Journal Of General Medicine
The Possible Immunological Pathways for the Variable Immunopathogenesis of COVID—19 Infections among Healthy Adults, Elderly and Children
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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
The builds and functional relations Between the peopolitics and strategy
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The geopolities considering as build from the basies builds of the polities
geography, participating in appointing the military geography, and submit to it
geo-polities purveyed, playing important role to appointing the builds relations
between the high strategy and the military strategy, while the foreign polities of
the state, which considering as a tool for the state outside it environment and
borders playing the role of the performance and the functional works to the
peaceful or hostile reaction according to the geopolities purveyed which
participating in amassing the recourse for the economical, political, social,
military and technology strategies and activating it to achieving the state interests
and obj

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Publication Date
Tue Jun 27 2023
Journal Name
Chemphyschem
Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and</p> ... Show More
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Publication Date
Thu Jun 01 2017
Journal Name
Journal Of The College Of Languages (jcl)
Formal and Functional Perspectives in the Analysis of Hyperboles in Obama's Speeches
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     Hyperbole is an obvious and intentional exaggeration in the sense that it takes things to such an extreme that the audience goes too far and then pulls itself back to a more reasonable position, i.e. it is an extravagant statement or figure of speech not intended to be taken literally. This paper focuses on the formal and functional perspectives in the analysis of hyperbole which American candidates produce in their speeches in electoral campaigns, for it is hypothesized that candidates in their electoral campaigns use hyperbolic expressions excessively to persuade voters of the objectives of their electoral campaign programs. Hence, it aims to analyze hyperbole in context to determine the range of pragmatic func

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Publication Date
Tue Jun 23 2015
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
Preparation Gelatin from Chicken Skin and Study its Functional and sensory Properties.: Preparation Gelatin from Chicken Skin and Study its Functional and sensory Properties.
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This study was carrid out to produce animal gelatin from chicken skin. Gelatin was prepared by the chemical method using HCl 2% and extraction at the temperature degree 70, 80, 90 c° and at the period of time 4, 6, 8 hours, calculated the yield, functional and sensory characteristics were measured at. The result also demonstrated that the produced gelatin have good functional properties in solubility, viscosity, gelling capacity, water absorpation, lipid binding, emulsification. viscosity was higher in gelatin prepared at 70 c° and period of extraction 8 hours and reached 1.0846 cp. Gelatin prepared were featured by highe gelling capacity at 1% for all extraction time periods. The produced gelatin was characterized by good sensory qual

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