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Excited-State Aromaticity Reversals in Naphthalene and Anthracene
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Aromaticity reversals between the electronic ground (S0) and low-lying singlet (S1, S2) and triplet (T1, T2, T3) states of naphthalene and anthracene are investigated by calculating the respective off-nucleus isotropic magnetic shielding distributions using complete-active-space self-consistent field (CASSCF) wavefunctions involving gauge-including atomic orbitals (GIAOs). The shielding distributions around the aromatic S0, antiaromatic S1 (1Lb), and aromatic S2 (1La) states in naphthalene are found to resemble the outcomes of fusing together the respective S0, S1, and S2 shielding distributions of two benzene rings. In anthracene, 1La is lower in energy than 1Lb, and as a result, the S1 state becomes aromatic, and the S2 state becomes antiaromatic; the corresponding shielding distributions are found to resemble extensions by one ring of those around the S2 and S1 states in naphthalene. The lowest antiaromatic singlet state of either molecule is found to be significantly more antiaromatic than the respective T1 state, which shows that it would be incorrect to assume that the similarity between the (anti)aromaticities of the S1 and T1 states in benzene, cyclobutadiene, and cyclooctatetraene would be maintained in polycyclic aromatic hydrocarbons.

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Publication Date
Sat Jan 01 2022
Journal Name
Results In Chemistry
Interfacial polymerization synthesis of polypyrrole and sodium metavanadate (PPy/NaVO3) composite as an excellent performance electrode for supercapacitors
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Herein, the interfacial polymerization method has been used for the synthesis of PPy/NaVO3 composites with different compositions of NaVO3 (10 %, 20 %, 30 %, 40 % and 50 %) as an efficient electrode material for supercapacitors. The successful formation and composition of the as-prepared composites (PV1-PV5) were confirmed by FTIR, XRD, EDX, and SEM analysis. The electrochemical properties were investigated by cyclic voltammetry (CV), galvanometric charge–discharge measurement (GCD), and electrochemical impedance spectroscopy (EIS) in 0.5 M H2SO4 electrolyte. As compared to other, the PV4 composite exhibit excellent specific capacitance of 391 F g−1 at a current density of 0.75 A/g with good cycling stability of ∼59 % after 1000 cycle

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Publication Date
Tue Jan 01 2019
Journal Name
Baghdad Science Journal
Synthesis of new five-membered hetrocyclic compounds from 2-furfuryl mercaptan derivative and evaluation of their biological activity
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A theoretical and protection study was conducted of the corrosion behavior of carbon steel surface with different concentrations of the derivative (Quinolin-2-one), namly (1-Amino-4,7-dimethyl-6-nitro-1H-quinolin-2-one (ADNQ2O)). Theoretically, Density Functional Theory (DFT) of B3LYP/ 6-311++G (2d, 2p) level was used to calculate the optimized geometry, physical properties and chemical inhibition parameters, with the local reactivity to predict both the reactive centers and to locate the possible sites of nucleophilic and electrophilic attacks, in vacuum, and in two solvents (DMSO and H2O), all at the equilibrium geometry. Experimentally, the inhibition efficiencies (%IE) in the saline solution (of 3.5%) NaCl were studied using potentiomet

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Publication Date
Sat Apr 01 2023
Journal Name
Nano Biomedicine And Engineering
Effects of Silver Nanoparticles Synthesized from Phenolic Extract of <i>Agaricus bisporus</i> Against Pathogenic Bacteria and Yeasts
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Publication Date
Mon Mar 15 2021
Journal Name
Egyptian Journal Of Chemistry
Solvent-free synthesis of new chalcone derivatives from 3-nitro phthalic acid and evaluation of their biological activities
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Synthesis of 2-(4-Acetyl-phenyl)-4-nitro-isoindole-1, 3-dione chalcones were performed by fusion of 3-nitro phthalic anhydride with p-aminoacetophenone. Then the later was grinded with different aromatic aldehydes in the presence of sodium hydroxide to produce new chalcones derivatives A3-10 without using any solvent formation of new N- arylphthailimide chalcones were confirmed by FT-IR,1HNMR, 13CNMR spectroscopy and all final compounds were tested for their antifungal and antibacterial activity some of them showed more biological activity than the standard drugs

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
Determination of the energy and kick velocity of Crab Nebula pulsar from the distribution morphology of the remnant
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Publication Date
Sat Oct 20 2018
Journal Name
Journal Of Economics And Administrative Sciences
Evaluation of the Quality of Health Services from Patients’ Perspective: A Comparative Study between Public and Private Hospitals
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ASTRACT

The current study aimed to identify the quality of health services provided by the Omani health sector through the comparison between public and private hospitals in Dhofar Governorate, Oman. A questionnaire has been developed to collect data from 360 patients who received health services in one public Hospital (Sultan Qaboos) and three private Hospitals (Badr Al-Sama, Lifeline, and Al-Hakeeim). The data were analyzed using independent samples T-Test and One Way ANOVA. The results of the study showed that the quality levels of health services offered in private hospitals were better than public hospitals. The study results also reveled that there are significant differences between public hospitals and private hos

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Publication Date
Tue Nov 07 2023
Journal Name
Innovative Infrastructure Solutions
Enhancing load-bearing performance of hybrid recycled aggregate concrete-filled columns using SBR, steel fibers and polypropylene fibers
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Publication Date
Thu Sep 05 2019
Journal Name
Journal Of Engineering / University Of Baghdad
Subsurface Water Retention a Technology for Increasing the Field Use Efficiency and Water Saving Values of Cucumber Plant
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The technology of subsurface soil water retention (SWRT) uses a polyethylene trough that is fixed under the root zone of the plant. It is a modern technology to increase the values of water use efficiency, plant productivity and saving irrigation water by applying as little irrigation water as possible. This study work aims at improving the crop yield and water use efficiency of a cucumber plant with less applied irrigation water by installing membrane trough below the soil surface. The field experiment was conducted in the Hawr Rajab District of Baghdad Governorate in Winter 2018 for testing various trickle irrigation systems. Two agricultural treatment plots were utilized in a greenhouse for the comparison. Plot T1 has used a subsurface t

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Publication Date
Sun Mar 01 2020
Journal Name
Journal Of Engineering
The effect of titanium oxide microparticles on mechanical properties, absorption and solubility processes of a glass ionomer cement
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Glass Ionomer Cement (GIC) is one of the important dental temporary filing materials. The aim of this study is to evaluate the effect of adding 3, 5 and 7 wt. % of TiO2 microparticles to conventional GIC powder (Riva Self Cure) on mechanical properties and its effect on absorption and solubility processes. TiO2 particles additives improved compressive strength and biaxial flexural strength, where the compressive strength increased with increasing in the added ratio, while the highest value of the biaxial flexural strength was at 3 wt.%. The addition of TiO2 particles improved the surface Vickers microhardness values, with highest value at 5 wt. %. On other hand TiO2 addition im

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of The College Of Languages (jcl)
Gabriel Garcia Marquez and Magic Realism: The Story of "An Old Man With Enormous Wings" as An Example
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This research work considers one of the authentic and most modern modes of storytelling, as employed by Garcia Marquez in one of his famous stories "An Old ManWith Enormous Wings" (1972). Technically, the work is divided into four parts: the first serves as an introduction to his literary works, his use of magic realism, and addresses mainly the interests of Arab readers; the second handles the development of modern short story through the perspective of realism, until the emergence of magic realism as a new style; the third deals with the origin, nature and development of this style, and his mastery of it; the fourth part tries to analyze the story and its plot, thoughts, characters, symbols and metaphors, in the light of the artistic p

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