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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
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Detection, purification and characterization of a bacteriocin produced by Bacillus subtilis NK16 exhibits a significant antimicrobial activity against clinical Staphylococcus spp.
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Bacteriocin is an important antimicrobial peptide that can be used in industrial and medical fields due to its characteristics of antibacterial, food preservation and anticancer activities. Fifty isolates of Bacillus sp were collected from different soil samples which were already recognized via morphological and biochemical identification process. The isolates were screened for bacteriocin production effective against Staphylococcus spp in order to select the highest producing isolate. The isolate NK16 showed the maximum bacteriocin production (80 AU/ml) which was further characterized as Bacillus subtilis NK 16 through using API identification system (API 20E and API 50CHB). Then, next step was to detect the optimal conditions for maximum

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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
Synthesis, Spectroscopy of New Lanthanide Complexes with Schiff Base Derived From (4-Antipyrinecarboxaldehyde with Ethylene Di-Amine) and Study the Bioactivity
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The study involved preparing a new compound by combining Schiff bases generated from compounds for antipyrine, including lanthanide ions (lanthanum, neodymium, erbium, gadolinium, and dysprosium). The preparation of the ligand from condensation reactions (4-antipyrinecarboxaldehyde with ethylene di-amine) at room temperature, and was characterization using spectroscopic and analytical studies ( FT-IR, UV-visible spectra, 1H-NMR, mass spectrometry, (C.H.N.O), thermogravimetric analysis (TGA), in addition to the magnetic susceptibility and conductivity measurement of the synthesis complexes, among the results we obtained from the tests, we showed that the ligand behaves with the (triple Valence) lanthanide ions, the multidentate

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Publication Date
Tue Jan 01 2019
Journal Name
Desalination And Water Treatment
Effect of synthesis parameters on the formation 4A zeolite crystals: characterization analysis and heavy metals uptake performance study for water treatment
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Publication Date
Sun Jan 01 2023
Journal Name
Aip Conference Proceedings
Design and establishment of an implementation program to simulate the far field propagation for a Gaussian beam of x-ray laser
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Publication Date
Thu Oct 23 2025
Journal Name
Baghdad Science Journal
Preparation, Characterization, and Studying the Biological Activity of Schiff Base Metal Complexes Derived From Cephalexin With 3-Methoxy-4-Hydroxy Benzaldehyde
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Publication Date
Thu Nov 22 2018
Journal Name
Al-khwarizmi Engineering Journal
Experimental and Finite Elements Analysis Study of Warming Effect on Deboned Force for Embedded NiTinol Wire into Linear Low Density Polyethylene
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This study presents the debonding propagation in single NiTi wire shape memory alloy into linear low-density polyethylene matrix composite the study of using the pull-out test. The aim of this study is to investigate the pull-out tests to check the interfacial strength of the polymer composite in two cases, with activation NiTinol wire and without activation. In this study, shape memory alloy NiTinol wire 2 mm diameter and linear fully annealed straight shape were used. The study involved experimental and finite element analysis and eventually comparison between them. This pull-out test is considered a substantial test because its results have a relation with behavior of smart composite materials. The pull-out test was carried out by a u

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Publication Date
Wed Jan 01 2025
Journal Name
Journal Of Renewable Materials
Boosting Structural and Dielectric Properties of Polyvinyl Alcohol/Starch/Carboxymethyl Cellulose Films with Iron-Doped Carbon Quantum Dots for Advanced Applications
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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Energy Storage
Effects of non-uniform fin arrangement and size on the thermal response of a vertical latent heat triple-tube heat exchanger
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Publication Date
Sat Jul 01 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The role of forensic accounting in banking stability An applied research on a sample of Iraqi private banks listed on the Iraq Stock Exchange
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                 This study aims to identify the role of forensic accounting in the Iraqi environment, banking stability, and to achieve this goal, we used the field survey method, as it is the most appropriate for studying the phenomenon in question and achieving its objectives.

Where we selected a sample consisting of (50) male and female employees, distributed among five private banks in Baghdad governorate, namely (Ashur International Bank, Development Investment Bank, Iraqi Middle East Investment Bank, Hammurabi Commercial Bank, Khaleej Commercial Bank), and the questionnaire tool was applied to them Designed for this purpose, which consisted of

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Publication Date
Sun Jun 30 2019
Journal Name
Journal Of The College Of Education For Women
The Degree of Practicing of the Sixth Primary Social Studies’ Teachers in Iraq for the Principles of Active Learning from their Point of view
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This study aimed to explore The Degree of Practicing of the Sixth Primary Social Studies’ Teachers in Iraq for the Principles of Active Learning from their Point of view

The study society consisted of 230 male and femalesocial studiesteachers’ subjects for the sixth primary grade in Al-Anbar General Directorate of Education. 160 of them were selected to represent the sample of the study with a percent of (70%) from the original society. To achieve the aims of the study, the researchers prepared a questionnaire consisting of (43) items which represented the active learning principles. The validity and stability of the tool were verified. The researchers used the descriptive approach to suit the objectives of this study. &

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