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Study of the Interaction Between Reduced Graphene Oxide and NO<sub>2</sub>Gas Molecules via Density Functional Theory (DFT)
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Electronic properties such as density of state, energy gap, HOMO (the highest occupied molecular orbital) level, LUMO (the lowest unoccupied molecular orbital) level and density of bonds, as well as spectroscopic properties like infrared (IR), Raman scattering, force constant, and reduced masses for coronene C24, reduced graphene oxide (rGO) C24O5and interaction between C24O5and NO2gas molecules were investigated. Density functional theory (DFT) with the exchange hybrid function B3LYP with 6-311G** basis sets through the Gaussian 09 W software program was used to do these calculations. Gaussian view 05 was employed as a supplementary software to investigate the geometrical structure of C24, C24O5and the interaction of C24O5with NO2gas molecule. It shows the energy gap of coronene C243.5 eV because the effect of quantum confinement and the Coulomb interaction geometry greatly influence the quasi-particle band gap and C24Oxwhere x = 1–7 was from 0.89 eV to 1.6862 eV a function of number of oxygen atoms and compared with the experiment value of graphene oxide which was between 1 eV and 2.2 eV. The spectroscopic properties were compared with the experiment value of graphene, graphene oxide and NO2longitudinal optical (LO) modes of 1 585, 1 582 and 1 600 cm−1, respectively. The transition state of the interaction of rGO with nitrogen dioxide and Gibbs energy, enthalpy, activation entropy and reaction at various temperatures between 25°C and 100°C were calculated. The activation energy of C24O5with nitrogen dioxide decreases with increasing temperature.

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Publication Date
Mon Dec 03 2018
Journal Name
Journal Of Engineering
The Effect of Urban Land Use Changing on Green Area Neighborhoods No. 336 & 338 in Baghdad – Case Study
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The role of the green areas lies in being one of the systems that plays the vital role in achieving the environmental dimension besides the socio-cultural body and the economic dimension in the hidden value of ecosystem services. However, many developing countries are characterized by a state of low community environmental awareness, which coincides with the basic need for land for housing and other uses, to take precedence over nature protection strategies. In the absence of clear planning and long-term planning strategies, all this led to abuses and violations of urban land use. In Iraq, the situation became more apparent due to the political, security and social conditions that followed the year 2003. Hence, the resea

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Publication Date
Fri Jan 01 2010
Journal Name
2010 Fourth Asia International Conference On Mathematical/analytical Modelling And Computer Simulation
Interaction Testing: From Pairwise to Variable Strength Interaction
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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis of substituted (oxazepine, Diazepine, tetrazde) via Schiff Bases for 2- Aminobenzo Thaizole Derivatives
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This work includs synthesis of several Schiff bases by condensation of 6- methoxy – 2- amino benzothiazole with some aldehydes and ketones (2- hydroxyl benzaldehyde, 4- hydroxyl benzaldehyde, 4- N,N –dimethy amino acetophenone, benzophenone) to abtain schiff bases (1-5). These schiff bases were found to react with phthalate anhydride to give oxazepine derivatives (6-10) that were reacted with primary aromatic amines to give Diazepine derivatives (11-15). Besides, we prepared new tetrazole derivatives (16-20) from the reaction of the prepared Schiff bases with sodium azide in the prepared compounds that were characterized by physical properties, FT-IR and some of the 1H-NMR and 13C –NMR spectroscopy.

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Publication Date
Mon Sep 01 2025
Journal Name
Dirasat: Human And Social Sciences
‎“Parents Who Cause Harm”: A Study of the Attachment Theory in Christopher Durang’s ‎‎‘The Marriage of Bette and Boo’‎
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  Objectives: This study aims to examine toxic parental behavior and its impact on children based on the attachment theory. It also explores how early parental relationships influence future relationships with partners and children. The research assesses types of toxic parenting (dysfunctional, harmful, and psychologically damaging parenting behaviors) and their resulting insecure attachment patterns—avoidant, ambivalent, and disorganized—through the characters in The Marriage of Bette and Boo. Methods: Toxic parents play a decisive role in children’s lives, affecting how they view themselves and impacting their behavior. The study uses a psychological evaluation method that relies on the attachment theory (1978), first prese

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Publication Date
Wed Jun 20 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Antimicrobial Evaluation with DFT Study of New Two-Amino-4-(4-Chlorophenyl) Thiazole Derivatives
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2-amino-4-(4-chloro phenyl)-1,3-thiazole (1) was synthesized by refluxing thiourea with para-chloro phenacyl bromide in absolute methanol. The condensation of amine compound (1)  with phenylisothiocyanate in the presence of pyridine will  produce 1-(4-(4-chlorophenyl)thiazol-2-yl)-3-phenylthiourea(2), which is  upon treatment with 2,4 dinitrophenyl hydrazine by conventional method, afforded 1- ( 4 - ( 4 – chlorophenyl ) thiazol – 2 – yl ) – 3 - phenylhydrazonamide,N' - ( 2 , 4 -dinitrophenyl) ,(3).The characterization of the titled compounds were performed utilizing FTIR spectroscopy, 1HNMR and CHNS elemental analysis, and by me

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Publication Date
Thu Jun 30 2016
Journal Name
European Journal Of Chemistry
Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules
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The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies

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Publication Date
Wed Sep 01 2021
Journal Name
Iraqi Journal Of Physics
Study the Effect of Graphene on the Contact Angle, Water Absorption and Thermal Stability ( TGA ,DSC) for Blend (Epoxy & Repcoat ZR)
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In this study, polymeric coating was developed by incorporating nano graphene in the polymer blend with applications to oil storage tanks. The oil storage tanks samples were brought from the oil Pipeline Company / Doura refinery in Baghdad. The coating polymer was formed with a blend (epoxy resin and repcoat ZR). The proportion of mixing the mixture was 3:1:1 epoxy resin 21.06 gm: repcoat ZR 10.53 gm: hardener 10.53 gm. The blend/graphene was prepared using in stui-polymerization method with different weight percentage 1, 3, 5, and 7 wt % added to blend. The resulting solution was put in a glass tube on a magnetic stirrer for one hour at a temperature of 40 °C. The result of contact angle and wate

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Publication Date
Wed Dec 01 2010
Journal Name
Baghdad Science Journal
Relation between Body Iron Store and Insulin Resistance in Type 2 Diabetes
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The clinical impact of interaction between body iron status (serum iron and ferritin) and type 2 diabetes has been investigated in this study. Thirty-six females were enrolled, eighteen type 2 diabetes and eighteen apparently healthy. These two groups were matched for age and body mass index BMI. The eighteen diabetes females were matched for age, BMI, pharmacological treatment (oral hypoglycemic agent), and chronic diabetes complications. The biochemical parameters measured for both groups (control and diabetes patient) were fasting insulin (Io), fasting blood glucose (Go), serum iron and ferritin. A significant increase in all parameters in patients compared to healthy control was noticed. The insulin resistance (IR) which was calculat

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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Business, Communication &amp; Technology
Exploring the Adoption of Big Data Analytics in the Oil and Gas Industry: A Case Study
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The oil and gas industry relies heavily on IT innovations to manage business processes, but the exponential generation of data has led to concerns about processing big data, generating valuable insights, and making timely decisions. Many companies have adopted Big Data Analytics (BDA) solutions to address these challenges. However, determining the adoption of BDA solutions requires a thorough understanding of the contextual factors influencing these decisions. This research explores these factors using a new Technology-Organisation-Environment (TOE) framework, presenting technological, organisational, and environmental factors. The study used a Delphi research method and seven heterogeneous panelists from an Oman oil and gas company

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Pharmaceutical Negative Results
The Level of Nitric Oxide Synthase and Nitric Oxide in Hypertensive Women
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Hypertension is a cardiovascular problem with high rates of epidemiology and risks of morbidity and mortality in the global area. Nitric oxide (NO) is one of the reactive oxygen species (ROS) that produced from L-arginine by nitric oxide synthase (NOS) enzyme. NO involves in various vital processes in human health, one of which is the modulation of vasoconstriction and relaxation of the vascular system. We have aimed to investigate the link between NO and NOS with hypertension in women. The relationship between NO and NOS, as well as the usefulness of them as indicators of hypertension risks were subjects of study in this article. The results have revealed that hypertensive women had significant (P<0.05) lower levels of NO (15.07±3.41 IU/m

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