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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 Feb 01 2019
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis of some Schiff base metal complexes involving trimethoprim and 2'-amino-4-chlorobenzophenone: Spectral, thermal, DNA Cleavage antimicrobial,antifungal and Cytotoxic activity studies
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In study of effective bioactive compounds, we have synthesized the Co((ІІ), Mn(ІІ), Fe(ІІ), Cu(ІІ), Ni(ІІ), and Zn(ІІ) complexes of the Schiff base derived from trimethoprim and2'-amino-4-chlorobenzophenone and characterized by spectroscopic (NMR, IR, Mass, UV–vis,), analytical, TGA studies and magnetic data .The solution electronic spectral study suggests the stoichiometry of the synthesized complexes and Elemental analysis detected the square planer and octahedral geometry of the compounds. The prepared metal complexes presented promoted efficiency versus the screened bacterial (Escherichia Coli and Staphylococcus aureus) antibacterial efficacy against (Staphylococcus aureus, Salmonella spp., E. coli, Vibrio spp., Pseud

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
Popular naming for goods and materials in the Iraqi slang "A Semantic Study"
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The current research is concerned with the prices of Goods and materials in the Iraqi slang a descriptive, lexicographic , and semantic study expressing the meanings of these names and their positions , as well as expressing the imaginations of Human mind , the popular mind in describing these goods with evaluating them besides the semantic of each word accordingly
The current research is divided into two parts , the first part is consisted of Vocalizations" words" That are arisen through cognitive naming that concentrate on the mental imaginations for the most important and sensitive such as colors , taste , shapes and forms impacts of Goods and materials according to users' ' taste for those words , on other hand, the second part of

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Publication Date
Fri Mar 06 2026
Journal Name
Pharmaceuticals
Supersaturated Isotretinoin: Scrutiny into Solid States Attributes
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Background/Objectives: The formulation development of Isotretinoin (ISN) is limited by its solubility and stability issues. This study aimed to characterise the BCS class II drug ISN, particularly the possible different solid state and formulate amorphous solid dispersion aiming for a supersaturation state. Methods: ISN’s physical states are investigated in its raw form, quench-cooled form, physical mixture with the polymer and corresponding solid dispersion form. Quench-cooled ISN was prepared in situ using DSC. Carrier stabilisation of ISN was attempted using the solid dispersion technique. Hereby, the solid dispersion of drug-polymer PVPVA at a ratio of 1:3 was prepared using the solvent evaporation method. Solid dispersion, ph

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Publication Date
Sat Oct 01 2022
Journal Name
Al–bahith Al–a'alami
Language communication, and the impact of journalism after 2003 AD (a study in the two newspapers, Al-Takahi and Al-Sabah)
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The methods used by the print media (press) is varied in conveying its messages and its orientations to the readers. But language takes the leading method among these methods, or a real competitor - so far - due to the characteristics and advantages of languages, including: ease, abbreviation, and development, etc.

In the midst of such events, political tensions, and what they carry of the global developments, and among which was the most important the fall of the former Iraqi regime in the spring of 2003, the press had the greatest share, and a large portion on the level of monitoring, analyzing, and interpreting the various consequences of the event. The interpreting of the news varies according to the evolving political trends

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Publication Date
Sat Jan 31 2015
Journal Name
International Journal Of Research In Applied, Natural And Social Sciences
The Influence of Premenopausal Simple Hysterectomy on Bone Mass Density
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Publication Date
Sat Jul 01 2017
Journal Name
Energy Procedia
The effect of sunlight on medium density polyethylene Water pipes
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Publication Date
Fri Dec 15 2017
Journal Name
Journal Of Baghdad College Of Dentistry
In Vitro Comparative Assessment Of The Effect Of Gutta-Fusion Obturation On The Push Out Bond Strenght Of Three Types Of Sealers
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Background: The bond strength of the root canal sealers to dentin is very important property for maintaining the integrity and the seal of root canal filling. The aim of this study was to evaluate and compare the push-out bond strength of root filled with total fill Bioceramic, AH Plus and Gutta-flow®2 sealers using GuttaFusion®obturation system versus single cone obturation technique. Materials and method: sixty of mandibular premolars teeth with straight roots were used in this study, these roots were instrumented using Reciproc system, instrumentation were done with copious irrigation of 3 mL 5.25% sodium hypochlorite solution (NaOCl) during all the steps of preparation, and smear layer will be removed with 1 ml of 17% EDTA kept in

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Publication Date
Fri Dec 01 2017
Journal Name
Journal Of Baghdad College Of Dentistry
In Vitro Comparative Assessment of the Effect of Gutta-Fusion Obturation on the Push Out Bond Strength of Three Types of Sealers
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Background: The bond strength of the root canal sealers to dentin is very important property for maintaining the integrity and the seal of root canal filling. The aim of this study was to evaluate and compare the push-out bond strength of root filled with total fill Bioceramic, AH Plus and Gutta-flow®2 sealers using GuttaFusion®obturation system versus single cone obturation technique. Materials and method: sixty of mandibular premolars teeth with straight roots were used in this study, these roots were instrumented using Reciproc system, instrumentation were done with copious irrigation of 3 mL 5.25% sodium hypochlorite solution (NaOCl) during all the steps of preparation, and smear layer will be removed with 1 ml of 17% EDTA kept in

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Publication Date
Tue Jun 29 2021
Journal Name
Frontiers In Immunology
The Ability of AhR Ligands to Attenuate Delayed Type Hypersensitivity Reaction Is Associated With Alterations in the Gut Microbiota
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Aryl hydrocarbon receptor (AhR) is a ligand-activated transcription factor that regulates T cell function. The aim of this study was to investigate the effects of AhR ligands, 2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD), and 6-Formylindolo[3,2-b]carbazole (FICZ), on gut-associated microbiota and T cell responses during delayed-type hypersensitivity (DTH) reaction induced by methylated bovine serum albumin (mBSA) in a mouse model. Mice with DTH showed significant changes in gut microbiota including an increased abundance of Bacteroidetes and decreased Firmicutes at the phylum level. Also, there was a decrease in Clostridium cluster XIV and IV, which promo

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Publication Date
Mon Jul 01 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
Semi E<sup>h</sup>-b-preinvexity and its applications to optimization problems
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Abstract<p>In this paper, the class of semi <italic>E</italic> <sup> <italic>h</italic> </sup>-<italic>b</italic>-preinvex and pseudo <italic>E</italic> <sup> <italic>h</italic> </sup>-b-preinvex functions are defined as an extension of <italic>E-B</italic>-preinvex and <italic>h</italic>-preinvex functions. In this extension the functions <italic>E</italic>:ℝ<sup> <italic>n</italic> </sup> → ℝ<sup> </sup></p> ... Show More
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