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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
Mon Oct 28 2019
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Kinetic profile of silver and zinc oxide nanoparticles by intraperitoneal injection in mice , a comparative study
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Publication Date
Sun Mar 01 2015
Journal Name
Baghdad Science Journal
Spectrophotometric determination of Phenylephrine hydrochloride and Salbutamol sulphate drugs in pharmaceutical preparations using diazotized Metoclopramide hydrochloride
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A spectrophotometric method has been proposed for the determination of two drugs containing phenol group [phenylephrine hydrochloride (PHP) and salbutamol sulphate (SLB)] in pharmaceutical dosage forms. The method is based on the diazotization reaction of metoclopramide hydrochloride (MCP) and coupling of the diazotized reagent with drugs in alkaline medium to give intense orange colored product (?max at 470 nm for each of PHP and SLB). Variable parameters such as temperature, reaction time and concentration of the reactants have been analyzed and optimized. Under the proposed optimum condition, Beer’s law was obeyed in the concentration range of 1-32 and 1-14 ?g mL-1 for PHP and SLB, respectively. The limit of detection (LOD) and l

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Publication Date
Wed May 01 2024
Journal Name
Heliyon
Determining the bacterial and viral meningitis trend in Iraq from 2007 till 2023 using joinpoint regression
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Publication Date
Thu Jun 01 2023
Journal Name
Medicinal Chemistry
New Niflumic Acid Derivatives as EGFR Inhibitors: Design, Synthesis, In silico Studies, and Anti-proliferative Assessment
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Background:

1,3,4-oxadizole and pyrazole derivatives are very important scaffolds for medicinal chemistry. A literature survey revealed that they possess a wide spectrum of biological activities including anti-inflammatory and antitumor effects.

Objectives:

To describe the synthesis and evaluation of two classes of new niflumic acid (NF) derivatives, the 1,3,4-oxadizole derivatives (compounds 3 and (4A-E) and pyrazole derivatives (compounds 5 and 6), as EGFR tyrosine kinase inhibitors in silico and in vitro.

Methods:

The designed compounds were synthesized using convent

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Publication Date
Sun Feb 01 2015
Journal Name
The European Physical Journal A
Analytic view at alpha clustering in even-even heavy nuclei near magic numbers 82 and 126
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Publication Date
Tue Oct 01 2024
Journal Name
Infrastructures
Enhancing Moisture Damage Resistance in Asphalt Concrete: The Role of Mix Variables, Hydrated Lime and Nanomaterials
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Moisture-induced damage is a serious problem that severely impairs asphaltic pavement and affects road serviceability. This study examined numerous variables in asphalt concrete mixtures to assess their impact on moisture damage resistance. Mix design parameters such as the asphalt content (AC) and aggregate passing sieve No. 4 (PNo. 4) were considered as variables during this study. Additionally, hydrated lime (HL) was utilized as a partial substitute for limestone dust (LS) filler at 1.5% by weight of the aggregate in asphalt concrete mixtures for the surface layer. This study also investigated the potential enhancement of traditional asphalt binders and mixtures by adding nano-additives, specifically nano-silica oxide (NS) and na

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Publication Date
Fri Jul 26 2013
Journal Name
Environmental Geochemistry And Health
Assessment of sulfurous springs in the west of Iraq for balneotherapy, drinking, irrigation and aquaculture purposes
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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Permeability Prediction in One of Iraqi Carbonate Reservoir Using Statistical, Hydraulic Flow Units, and ANN Methods
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   Permeability is an essential parameter in reservoir characterization because it is determined hydrocarbon flow patterns and volume, for this reason, the need for accurate and inexpensive methods for predicting permeability is important. Predictive models of permeability become more attractive as a result.

   A Mishrif reservoir in Iraq's southeast has been chosen, and the study is based on data from four wells that penetrate the Mishrif formation. This study discusses some methods for predicting permeability. The conventional method of developing a link between permeability and porosity is one of the strategies. The second technique uses flow units and a flow zone indicator (FZI) to predict the permeability of a rock mass u

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Publication Date
Thu Jun 28 2018
Journal Name
Journal Of The College Of Education For Women
The literature of the teacher and learner is a study in the light of “Holly Quran
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Praise be to Allah, Lord of the Worlds, teach the pen, taught the human what he didn't know, Ihmad - Almighty - and thank him, and repent to him and ask forgiveness, which is the most forgiving, and bear witness that there is no god but Allah alone has no partner, gives and prevents, And I bear witness that Muhammad is  a slave to Allah  and his Messenger, who called for guidance and good speech and spoke, peace be upon him and his family and companions, and those who followed them until the Day of Judgment.

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Publication Date
Fri Jan 01 2021
Journal Name
Bionatura
STUDY THE TIGRIS RIVER IN SOUTH OF BAGHDAD CITY AND MAY USE IT AS IRRIGATION WATER
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