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Theoretical Study of Thermal Cracking For Acenaphthylene Molecule

Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C4 bonds .It is reasonable to presume that C5-H5 bonds are broken first when a acenaphthylene molecule is exposed to thermal cracking. It seems that the characteristic planarity for the polyaromatic hydrocarbons is an important factor to acquire the molecule structure of the required stability along the reaction path . The trends in the bond energies and the configuration structures are discussed .

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis and Theoretical Study of 4-(2-methyl-4-oxoquinazoline-3(4H)-yl) Benzoic acid with Some Transition Metal Ions

New complexes of the type [ML2(H2O)2] ,[FeL2(H2O)Cl] and [VOL2] were M=Co(II),Ni(II) and Cu(II) ,L=4-(2-methyl-4-oxoquinazoline-3(4H)-yl) benzoic acid were synthesized and characterized by element analysis, magnetic susceptibility ,molar conductance ,FT-IR and UV-visible. The studies indicate that the L acts as doubly monodentate bridge for metal ions and form mononuclear complexes. The complexes are found to be octahedral except V(IV) complex is square pyrimde shape . The structural geometries of compounds were also suggested in gas phase by theoretical treatments, using Hyper chem-6 program for the molecular mechanics and semi-empirical calculations, addition heat of formation(?Hf ?) and binding energy (?Eb)for the free ligan

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
New Solar Thermal Materials

A number of ehemical ion materials were used as an absorber against solar energy. These materials were selected according to their absorption spectra in the wavelength range 300-800nm where the solar spectrum is coventrated. A solar olleetorw^esigd and The ability of each material inside the collector for absorbing the solar radiation was examined by a converter parameter “R”.According to the “R” parameter, the cohaltous and copperic ions material seems to be of higher capability for absorbing solar energy than the other materials.All the results were analyzed by means of a least-squared fitting program.

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Publication Date
Sat Dec 26 2020
Journal Name
International Journal Of Pharmaceutical Research
Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
The Effect of Laser And Thermal Treatment on the Hardness and Adhesion Force on the Cermet Coating By Thermal Spray Technique

Ceramic coating compose from a ceramic mixture (MgO, Al2O3) and metall (Al-Ni) were produced by Thermal Spray Technique. The mixed ratio of used materials Al:Ni (50%) and 40% of Al2O3 and 10% MgO. This mixture was spray on a stainless steel substrate of type (316 L) by using thermal spray with flame method and at spraying distances (8, 12, 16 and 20) cm, then the prepared films were treated by laser and thermal treatment. After that performing a hardness and adhesion tests were eximined. The present study shows that the best value of the thermal treatment is 1000 ℃ for 30 mint; the optimum spray distance is 12 cm and most suitable laser is 500 mJ where the microscopic and mechanical character

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
The Theoretical bases of women's rights in Islamic shariate

The Theoretical bases of women's rights in Islamic shariate

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Publication Date
Mon Dec 05 2022
Journal Name
Baghdad Science Journal
Synthesis, Identification, Theoretical Study, and Effect of the New Heterocyclic System from Ciprofloxacin Derivatives on the Activity of Some Liver Enzymes

The target of this study was to synthesize several new Ciprofloxacin drug analogs by providing a nucleophilic substitution procedure that provides new functionality at the carboxylic group location. The analogs were synthesized, designed, and characterized by 1HNMR, and FTIR. The synthetic path began from the reaction of ciprofloxacin drug with morpholine to give compound[B], ciprofloxacin derivative was linked with a variety of primary and secondary amines to give compounds[B1-B9]. The above-mentioned prepared compounds [B3 and B5] were applied to liver enzymes, and the increase in the activity of these enzymes was observed. In addition, a theoretical study was conducted to study the energies and properties of the prepared co

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Publication Date
Thu Mar 01 2012
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Impact of Islamic Financial Inspection Thought on the Development of Inspection and comparing it with Positive Thought: Theoretical Comparative Study

You Mohammed, you're prophet of God and I'm Gabriel)). With this heavenly call which Mohammed, the messenger of God (may God's mercies be on him), got and when he left Hiraa cave and after getting the aye ((read with your God's name)), a new period of mankind's history started. From that time, the greatest state was established. There was no public treasury and no public financial resources at that time. Abu Baker (God bless him) spent a lot of money to support the costs of the new mission. After Al-Hijra, the bases of establishing the Islamic state were available but it lacked administrative and financial organizing. Therefore the prophet was very keen to find Islamic system which ensures justice and availability of

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Publication Date
Wed Oct 04 2023
Journal Name
History Of Medicine
Theoretical Biological Activities and Docking studies of new amino-acids Derivatives of Oseltamivir for The Treatment of Coronavirus Disease 2019

Antiviral medications may be the best choices for COVID-19 treatment until particular therapeutic treatments become available. Tamiflu (oseltamivir) is a neuraminidase inhibitor licensed for the management and defense against influenza types A and B. Oseltamivir-based medication combinations are currently being used to treat COVID-19 patients who also have the new coronavirus 1 SARS-CoV-2. 1 Oseltamivir administration was related with a less time spent in the hospital, quicker recovery 1 and discharge, and a decreased mortality rate. Docking is a modern computational method for identifying a hit molecule by assessing the binding ability of molecular medicines within the binding target pocket. In this work, we chose 21 ligand compounds that

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Publication Date
Wed Nov 20 2024
Journal Name
Journal Of Baghdad College Of Dentistry
Immunohistochemical expression of ICAM-1 and Cortactin as cell adhesive molecule and invasive markers in Hodgkin’s and non-Hodgkin’s lymphoma of the head and neck region (A comparative study)

Background: Lymphomas are a group of diseases caused by malignant lymphocytes that accumulate in lymph nodes and cause the characteristic clinical features of lymphadenopathy. Intercellular adhesion molecule-1 (ICAM-1) (CD54) is a transmembrane glycoprotein belonging to the immunoglobulin superfamily of adhesion molecules. Cortactin was first identified as one of the major substrates for src kinase. because it localized to Cortical actin structures, The aims of this study was to evaluate and compare the immunohistochemical of ICAM-1 expression as cell adhesion molecule marker and Cortactin expression as invasive marker. Material and Methods: This study was performed on (68) formalin-fixed, paraffin-embedded blocks, histopathologically diagn

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Publication Date
Sun Oct 09 2022
Journal Name
Journal Of Research In Medical And Dental Science
Efficacy of Locally Applied K-Carrageenan on the Healing of Thermal Burn in Rat-Experimental Model: Histological Study

ABSTRACT Wound is damage or disruption to the normal anatomical structure and function. Carrageenan is sulphated polysaccharide found in Gigartina, Chondrus and Eucheuma species in the red algal family. Having anticancer, anti-inflammatory and renewal of tissues. Our study aimed to detect the role of kappa carrageenan in the burned skin wound repair. Skin burn were performed in the right and left cheek of 20 male rats (aged 7-8 weeks weighing 300-350 g). Burned skin rats were categorized into two equal groups. Burned areas of right side were treated with a local application of 1 ml of kappa carrageenan solution once daily (treatment group) and the left side receive no treatment (control group). After 5, and 10 days, 5 rats from each

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