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Predicting a New Δ‐Proton Sponge‐Base of 4,12‐Dihydrogen‐4,8,12‐triazatriangulene through Proton Affinity, Aromatic Stabilization Energy, and Aromatic Magnetism
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Abstract<p>Herein, we report designing a new Δ (delta‐shaped) proton sponge base of 4,12‐dihydrogen‐4,8,12‐triazatriangulene (compound <bold>1</bold>) and calculating its proton affinity (<italic>PA</italic>), aromatic stabilization, natural bond orbital (NBO), electron density <italic>ρ</italic>(r), Laplacian of electron density ∇<sup>2</sup><italic>ρ</italic>(r), (2D‐3D) multidimensional <italic>off</italic>‐nucleus magnetic shielding (<italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r)), and scanning nucleus‐independent chemical shift (NICS<sub>zz</sub> and NICS). Density functional theory (DFT) at B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP were used to compute the magnetic shielding variables. In addition, relevant bases like pyridine, quinoline, and acridine were also studied and compared. The protonation of compound <bold>1</bold> yields a highly symmetric carbocation of three Hückel benzenic rings. Comparing our findings of the studied molecules showed that compound <bold>1</bold> precedes others in <italic>PA</italic>, aromatic isomerization stabilization energy, and basicity. Therefore, the basicity may be enhanced when a conjugate acid gains higher aromatic features than its unprotonated base. Both multidimensional <italic>σ</italic><sub>zz</sub>(r) and <italic>σ</italic><sub>iso</sub>(r) <italic>off</italic>‐nucleus magnetic shieldings outperformed electron‐based techniques and can visually monitor changes in aromaticity that occur by protonation. The B3LYP/6‐311+G(d,p), ωB97XD/6‐311+G(d,p), and PW91/def2TZVP levels showed no significant differences in detailing isochemical shielding surfaces.</p>
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Publication Date
Sun Jan 01 2023
Journal Name
Computers, Materials &amp; Continua
Hybrid Deep Learning Enabled Load Prediction for Energy Storage Systems
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Publication Date
Wed Jun 30 2021
Journal Name
College Of Islamic Sciences
The Economic Role of Sultan Al-Nasir Muhammad Ibn Qalawun in Egypt and the Levant Documentary Study through Writings and Inscriptions
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The people lived under Mamluk rule, distress, poverty, famines, oppression of princes, rulers, And their domination and he always wished for a just ruler to relieve his misery, and remove the injustice

from him, so they found in Al-Nasser Mohammed tend to establish justice.

When Al-Nasser ascended the throne of the Sultanate, there was a rise or fall in prices, so he pursued Prices will end and punish those

who come out for it. And you talk about this search for a relationship

Sultan Al-Nasser with the poor classes in society and his keenness to pursue their affairs was compassionate On them, mer

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Publication Date
Sat Oct 01 2022
Journal Name
Journal Of Engineering
Numerical Study of Thermal Conductivity Effect on The Performance of Thermal Energy Storage
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In this study, the effect of the thermal conductivity of phase change material (PCM) on the performance of thermal energy storage has been analyzed numerically. A horizontal concentric shell-and-tube latent heat thermal energy storage system (LHTESS) has been performed during the solidification process. Two types of paraffin wax with different melting temperatures and thermal conductivity were used as a PCM on the shell side, case1=0.265W/m.K and case2=0.311 W/m.K. Water has been used as heat transfer fluid (HTF) flow through in tube side. Ansys fluent has been used to analyze the model by taking into account phase change by the enthalpy method used to deal with phase transition. The numerical simulatio

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Publication Date
Fri Jul 01 2016
Journal Name
Journal Of Engineering
Data Base for Dynamic Soil Properties of Seismic Active Zones in Iraq
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Iraq is located near the northern tip of the Arabian plate, which is advancing northwards relative to the Eurasian plate, and is predictably, a tectonically active country. Seismic activity in Iraq increased significantly during the last decade. So structural and geotechnical engineers have been giving increasing attention to the design of buildings for earthquake resistance. Dynamic properties play a vital role in the design of structures subjected to seismic load. The main objective of this study is to prepare a data base for the dynamic properties of different soils in seismic active zones in Iraq using the results of cross hole and down hole tests. From the data base collected it has been observed that the average ve

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Publication Date
Wed Jan 01 2020
Journal Name
Indian Journal Of Forensic Medicine And Toxicology
Continuous Flow Injection Analysis,Turbidmetric and Photometric Determination of Methyldopa Using a New Long Distance Chasing Photometer (NAG-ADF-300-2)
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A specific, sensitive and new simple method was used for the determination of methyldopa in pure and pharmaceutical formulations by using continuous flow injection analysis. This method is based on formation of ion pair compound between methyldopa and potassium hexacyanoferrate in acidic medium to obtain a yellow precipitate complex using long distance chasing photometer (NAG-ADF-300-2). The linear range for calibration graph was 0.05-35 mmol/L for cell A and 0.05-25 mmol/L for cell B, and LOD 1.4292 µg /200 µL for both cells with correlation coefficient (r) 0.9981 for cell A and 0.9994 for cell B, RSD% was lower than 0.5 % for n=8 for. The results were compared with classical method UV-Spectrophotometric at λ max=280 nm and turbi

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Publication Date
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
A study of the effect of new cobalt (II) complex and cyclophosphamide drug on (GPT, ALP) activity by using in vivo system
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The present work involved a study the effect of cobalt(II) complex with formula [CoL(H2O)NO3] .4ETOH where L=Nitro [5-(P-nitro phenyl) -4-phenyl-1,2,4 traizole-3-dithiocarbamato hydrazide] aqua. (4) Ethanol and anti-cancer drug - cyclophosphamide on specific activity of two liver enzymes (GPT,ALP) by utilizing an in vivo system in female mice. On the enzymatic level an inhibition in the activity of GPT was noticed in different body organs such as liver, kidney and lung. The inhibition was noticed in both test and cyclophosphamide drug (cp). Mice were treated with three doses of cyclophosphamide (90,180, 250) ?g/ mouse for three days. The same doses were used for the cobalt (II) complex. The liver shows the highest rate of(GPT) inhibition co

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Publication Date
Sun Jan 01 2023
Journal Name
Chemical Engineering And Processing - Process Intensification
Optimization of a combined electrocoagulation-electro-oxidation process for the treatment of Al-Basra Majnoon Oil field wastewater: Adopting a new strategy
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The performance of a synergistic combination of electrocoagulation (EC) and electro-oxidation (EO) for oilfield wastewater treatment has been studied. The effect of operative variables such as current density, pH, and electrolyte concentration on the reduction of chemical oxygen demand (COD) was studied and optimized based on Response Surface Methodology (RSM). The results showed that the current density had the highest impact on the COD removal with a contribution of 64.07% while pH, NaCl addition and other interactions affects account for only 34.67%. The optimized operating parameters were a current density of 26.77 mA/cm2 and a pH of 7.6 with no addition of NaCl which results in a COD removal efficiency of 93.43% and a specific energy c

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Crossref (31)
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Publication Date
Sun Jan 01 2023
Journal Name
Chemical Engineering And Processing - Process Intensification
Optimization of a combined electrocoagulation-electro-oxidation process for the treatment of Al-Basra Majnoon Oil field wastewater: Adopting a new strategy
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Publication Date
Sun Mar 03 2013
Journal Name
Baghdad Science Journal
Synthesis and Identification of Some New Derivative of Trimethoprim and Paracetemol Drugs
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In this research two series of the new derivatives of Trimethoprim and paracetamol drugs have been prepared which known as a high medicinal effectiveness. Series (A) is including the interaction of diazonium salt of trimethoprim and coupling with some substituted phenol compounds (2-amino phenol, 3-ethyl phenol, 1-naphthol, 2-nitro phenol, Salbutamol). Series (B) is including the interaction coupling alkali solution of paracetamol with diazonium salt of some substituted aniline compounds (Benzedine, 2, 3-di chloro aniline, Trimethoprim, Anilinium chloride, 2-nitro- 4-chloro aniline).Chemical structures of all synthesized compounds were confirmed by UV-visible and FTIR spectroscopy.

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Publication Date
Tue Aug 20 2019
Journal Name
Political Sciences Journal
"Khurasan statehood" : new centralization of ISIS and limits of incursion and development
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Abstract This study aims to discover the ways that adopted by extremism to expand to new geographical areas, in order to spread out its ideology, which led to create new geo-strategic zone, aims to recognize ISIS’s strategy to move towards new geographic locations and the motivations behind these transformations, the study also analyses all aspects of this strategy, the group’s relationship with other terrorist groups in these areas and limits of the competition between them. The study also highlights the factors that have led ISIS to move to new geographical areas and its techniques to control them.

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