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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
Fri Jun 01 2012
Journal Name
Journal Of The College Of Languages (jcl)
The Poetics of Transition in T. S. Eliot's "Ash-Wednesday"
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  1. S. Eliot is one of the important founders of the modernist movement in literature, a cutting-edge poet of the first order. After his 1927 conversion to Anglicanism, he began calling himself a conservative, royal, and a classicist.
  2. "Ash Wednesday" is the first long poem written by him after his conversion. It deals with the struggle that ensues when one who has lacked faith acquires it. It is richly but ambiguously allusive, and deals with the aspiration to move from spiritual barrenness to hope for human salvation.

    "Ash Wednesday" not only struggles with an approach to faith but with an approach to a language capable of expressing it. Eliot's style is different from that that predates his conve

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Publication Date
Thu Sep 18 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Shear bond strength of endodontic sealers to dentin with and without smear layer and gutta percha (An in vitro study)
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Background: The bond strength of root canal sealers to dentin and gutta-percha seems to be an important property for maintaining the stability of root canal filling, which potentially influences both leakage and root strength. The objective of this, in vitro, study was to evaluate the shear bond strength of three different endodontic sealers (Gutta-Flow, AH Plus, Apexit Plus) to dentin, in the presence and absence of the smear layer and gutta percha. Material and Methods: After slicing off the occlusal 2mm of 60 extracted human maxillary premolar teeth, the exposed dentin served as the tested surfaces; the teeth were fixed with cold cure acrylic, and were divided into two groups according to the smear layer presence, group A without smear

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Publication Date
Fri Sep 01 2017
Journal Name
Al-nahrain Journal Of Science
Study of Charge Density Distributions and Elastic Charge Form Factors for 40Ca and 48Ca
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The ground charge density distributions (CDD), elastic charge form factors and proton, charge, neutron, and matter root mean square (rms) radii for stable 40Ca and 48Ca have been calculated using single-particle radial wave functions of Woods-Saxon (WS) and harmonic-oscillator (HO) potentials. Different central potential depths are used for each subshell which is adjusted so as to reproduce the experimental single-nucleon binding energies. An excellent agreement between the calculated rms charge radii and experimental data are found for both nuclei using WS and HO potentials. The calculated proton rms radii for 40Ca are found to be in good agreement with experiment data using both WS and HO potentials while the results for 48Ca showed an ov

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Publication Date
Thu Jun 01 2023
Journal Name
Baghdad Science Journal
Concentrations, Sources and Distribution of Polycyclic Aromatic Hydrocarbon (PAHs) Compounds in Basrah soils, Iraq
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  Anthropogenic activities cause soil pollution with different serious pollutants, such as polycyclic aromatic hydrocarbon (PAHs) compounds. This study assessed the contamination of PAHs in soil samples collected from 30 sites divided into eight groups (residential areas, oil areas, agricultural areas, roads, petrol stations, power plants, public parks and electrical generators) in Basrah city-Iraq during 2019-2020. The soil characteristics including (moisture, pH, EC and TOC) were measured. Results showed the following ranges (soil moisture (0.03-0.18%),pH (6.90-8.16), EC (2.48-104.80) mS/cm and TOC (9.90-20.50%)). Gas Chromatography (GC) was used to measure PAHs in extracted soil samples. The total PAH range (499.96 - 5864.86) ng/g dr

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Publication Date
Mon May 20 2024
Journal Name
Iraqi Journal Of Applied Physics
Effect of Thermal Neutron Radiation Dose on Density of Local and Extended Energy States in Se<inf>55</inf>S<inf>20</inf>Sb<inf>15</inf>Sn<inf>10</inf> Alloy
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Four samples of the Se55S20Sb15Sn10 alloy were prepared using the melting point method. Samples B, C and D were irradiated with (6.04×1010, 12.08×1010 and 18.12×1010 (n.cm-2s -1 ) of thermal neutron beam from a neutron source (241Am-9Be) respectively, while sample A was left not irradiated. The electrical properties were assessed both before and after the radiation. All irradiated and non-irradiated samples show three conduction mechanisms, at low temperatures, electrical conductivity is achieved by electron hopping between local states near the Fermi level. At intermediate temperatures, conduction occurs by the jumping of electrons between local states at band tails. At high temperatures, electrons transfer between extended stat

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
The Position of the United States from Britain in the discussions of British Evacuation from Egypt (1946-1952)
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Many reasons combined behind the Standing of U.S. against Britain in its aggression against Egypt in 1956; the consensus of world opinion on the need to stop the aggression and the fear of the Soviet military intervention which mean a new world war.
United States desired to weaken British influences in the region in general to get new oil gains in the Arabian Gulf and Egypt at the expense of Britain. The exiting of Britain from the area served U.S. strategic interests in the Middle East in general and Egypt in particular to keep the flow of oil for U.S advantage.
The United States wanted to keep its image in the region to apply its future political projects including Eisenhower Project, which intended to take the position of Britis

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Publication Date
Sun Dec 02 2012
Journal Name
Baghdad Science Journal
Study of Spectroscopy and Thermodynamic Properties for Phoshours dioxide PO2 Molecular and Influence Study of Bond ( P-O ) on Spectroscopy Properties
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In This research a Spectroscopic complement and Thermodynamic properties for molecule PO2 were studied . That included a calculation of potential energy . From the curve of total energy for molecule at equilibrium distance , for bond (P-O), the degenerated of bond energy was (4.332eV) instate of the vibration modes of ( PO2 ) molecule and frequency that was found active in IR spectra because variable inpolarization and dipole moment for molecule. Also we calculate some thermodynamic parameters of ( PO2 ) such as heat of formation , enthalpy , heat Of capacity , entropy and gibb's free energy Were ( -54.16 kcal/mol , 2366.45 kcal/mol , 10.06 kcal /k/mol , 59.52 k

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Publication Date
Mon Sep 11 2023
Journal Name
University Of Anbar‎
Synthesis, ‎Characterization and ‎Thermal Study ‎of new aza-‎macrocyclic ligands with ‎some transition metals
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12 membered Schiff base macrocyclic ligands, 6,7,14,15-tetra phenyl-1,2,3,4, 4a,8a, 9,10, 11,12, 12a,16a-dodecahydro dibenzo [b,h] [1,4,7,10] tetraazacyclododecine L1, and 14 membered Schiff base macrocyclic ligands, 6,8,15,17-tetramethyl-1,2,3,4, 4a,7,9a, 10,11,12,13,13a,16,18a-tetra decahydro dibenzo[b,i] [1, 4,8,11] cyclotetradecine tetraaza L2, 7,16-bis(2,4- dichloro benz ylidene)-6,8,15,17-tetra methyl-1,2,3,4, 4a,7,9a, 10, 11,12, 13, 13a,16,18a-tetra deca hydro dibenzo [b,i] [1,4,8,11] tetra azacyclo tetra decine L3 and 6,8,15, 17-tetramethyl-1,2,3, 4,4a,9a,10, 11,12,13,13a,18a-dodecahydro dibenzo [b,i] [1,4,8, 11] tetraazacyclo tetradecine (7,16-diylidene) bis(methanylyli dene) bis (N,N-dimethylaniline) L4 were synthesized by condens

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Publication Date
Tue Nov 13 2018
Journal Name
Biochemical And Cellular Archives
Synthesis, characterization, structural, thermal, POM, studies, antimicrobial, and DNA cleavage activity of a new schiff base-azo lighand and its complexation with selected metal ions
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RKRAS L. K. Abdul Karem, F. H. Ganim, Biochemical and Cellular Archives, 2018 - Cited by 2

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Publication Date
Wed Jun 19 2019
Journal Name
Biochemical And Cellular Archives
SYNTHESIS, CHARACTERIZATION, STRUCTURAL, THERMAL, POM STUDIES, ANTIMICROBIAL AND DNA CLEAVAGE ACTIVITY OF A NEW SCHIFF BASE-AZO LIGAND AND ITS COMPLEXATION WITH SELECTED METAL IONS
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SYNTHESIS, CHARACTERIZATION, STRUCTURAL, THERMAL, POM STUDIES, ANTIMICROBIAL AND DNA CLEAVAGE ACTIVITY OF A NEW SCHIFF BASE-AZO LIGAND AND ITS COMPLEXATION WITH SELECTED METAL IONS

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