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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
Tue Feb 04 2020
Journal Name
Applied Organometallic Chemistry
Phosphorus Schiff base ligand and its complexes: Experimental and theoretical investigations
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A phosphorus‐containing Schiff base was prepared from bis{3‐[2‐(4‐amino‐1,5‐dimethyl‐2‐phenylpyrazol‐3‐ylideneamino)ethyl]indol‐1‐ylmethyl}phosphinic acid and paraformaldehyde as a novel antibacterial compound. The reaction of the Schiff base ligand with VO(IV), Ni(II), Co(II), Cu(II), Zn(II), Cd(II), Hg(II), Pd(II) and Pt(IV) led to binuclear species of metal complexes, depending on the ratio of metal ion and ligand. The ligand and its complexes were investigated using elemental analysis, Fourier transform infrared, 1H NMR, 13C NMR, UV–visible and mass spectra, thermogravimetric analysis, conductivity measurements and thermal analysis. The results showed that the S

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Oral Medicine And Oral Surgery
Reliability of two difficulty indexes in predicting the surgical extraction difficulty of impacted mandibular third molars
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Introduction: The aim of this study was to compare the reliability and the agreement of the Pederson and Pernambuco difficulty indexes in predicting the surgical extraction difficulty of the impacted mandibular third molars. Materials and methods: A prospective observational cohort study was conducted on 83 patients who had undergone surgical removal of impacted mandibular third molar. The difficulty of extraction was determined preoperatively according to the total scores obtained from the Pederson and Pernambuco difficulty indexes, the operative difficulty was determined by the surgical technique and the duration of extraction. The accuracy of prediction of the surgical difficulty and

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Publication Date
Wed Jan 01 2025
Journal Name
Ieee Access
Design and Comprehensive Study of a New Soft Electromagnetic Actuator: Mathematical Modeling, Numerical Analysis, and Experimental Evaluation
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Soft robotics offers a flexible alternative to rigid systems, enabling safe and adaptive interaction in biomedical, wearable, and unstructured environments. Among available actuation methods, soft electromagnetic actuators are notable for their fast response, low operating voltage, and ease of integration. However, some designs require pre-stretching mechanism, which produces an external force to maintain the separation between the coil and permanent magnets. Additionally, there is a mechanical complexity and difficulty in calibrating the spring parameters precisely. Furthermore, the pre-stretching mechanism increases the electromagnetic force required to counteract the opposing spring force, leading to a significant increase in power consu

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Publication Date
Tue Mar 01 2011
Journal Name
Journal Of Economics And Administrative Sciences
Building a mathematical model for measuring and analyzing the general equilibrium in the Iraqi economy through the IS-lm-BP model
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In order to achieve overall balance in the economy to be achieved in different markets and at one time (market commodity, monetary and labor market and the balance of payments and public budget), did not provide yet a model from which to determine the overall balance in the economy and the difficulty of finding the inter-relationship between all these markets and put them applied in the form of allowing the identification of balance in all markets at once.

One of the best models that have dealt with this subject is a model
(LM-BP-IS), who teaches balance in the commodity market and money market and balance of payments and the importance of this issue This research tries to shed light on the reality

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Publication Date
Mon Jul 01 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
Increasing confidence in full field modelling and water flood planning for a giant reservoir under primary depletion through Material Balance modelling
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Abstract<p>One of the principle inputs to project economics and all business decisions is a realistic production forecast and a practical and achievable development plan (i.e. waterflood). Particularly this becomes challenging in supergiant oil fields with medium to low lateral connectivity. The main objectives of the Production Forecast and feasibility study for water injection are:</p><p>1- Provide an overview of the total expected production profile, expected wells potential/spare capacity, water breakthrough timing and water cut development over time</p><p>2- Highlight the requirements to maintain performance, suggest the optimum developmen</p> ... Show More
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Publication Date
Sat Mar 01 2008
Journal Name
Al-khwarizmi Engineering Journal
Impact Energy of 100Cr6 under low different velocities
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This study has been undertaken to postulate the mechanism of impact test at low velocities. Thin-walled tubes of 100Cr6 were deformed under axial compression. In the present work there are seven velocities (4.429,4.652,5.240,5.600,5.942,6.264, 6.569) m\sec were applied to show how they effect the load, change in length, also the kinetic energy. However, the comparison between the obtained results and the other studies (Alexandar[3] , Abramowicz[4], Ayad[5]) was made the present work and Ayad data show good agreement. Load, change in length, kinetic energy were determined to understand the impact test.

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Publication Date
Thu Mar 30 2023
Journal Name
College Of Islamic Sciences
The effect of readings on the multiplicity of explanatory significance of a single Qur’anic word, a study through the interpretation of Ibn Attia al-Andalusi
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The study aimed to clarify the meanings learned and inferred from reading books، letters and messages in Surat Al-Qur’an. The inductive method، the analytical method، and the deductive method، One of the most prominent results of the research: that the multiplicity of Qur’anic readings produces a variety and expansion in the meaning that has a clear impact on the interpretation by clarifying the meaning of the verse.

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Publication Date
Sat Dec 01 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Pryparation, characterization and biological activity of new derivatives of 2-biphenyl-3-aminomethylimidazo(1,2-a)pyrimidine
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New Fourteen compounds were synthesized in four steps. The first step included synthesis of 2-biphenyl fused ring of imidazo(1,2- a)pyrimidine from the reaction of 2-aminopyrimidine and biphenyl phenacyl bromide . The second step was introduced aldehyde group from the reaction of 2-biphenyl fused rings of imidazo(1,2-a)pyrimidine with POCl3 in presence of DMF and CHCl3. 3-Carbaladehyde derivatives of fused imidazo/pyrimidine was reacted with different aromatic amines to afford new Schiff bases. These new 3- imines derivatives was reduced by using sodiumborohydride to yield another new 3-aminomethyl-2-biphenyl imidazo (1,2-a)pyrimidine derivatives in moderate yield .Some new prepared compounds were identified by melting point, FT- IR , 13C-

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Publication Date
Mon Jan 08 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Pryparation, characterization and biological activity of new derivatives of 2-biphenyl-3-aminomethylimidazo(1,2-a)pyrimidine
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Publication Date
Thu Mar 25 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Structural Study, and Biological Activity Evaluation of VO(II), Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), and Hg(II) Complexes with New Schiff Base Ligand Derived from Pyrazine
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New Schiff base [3-(3-acetylthioureido)pyrazine-2-carboxylic acid][L] has been prepared through 2 stages, the chloro acetyl chloride has been reacting with the ammonium thiocyanate in the initial phase for producing precursor [A], after that [A] has been reacting with the 3-amino pyrazine-2-carboxilic acid to provide a novel bidentate ligand [L], such ligand [L] has been reacting with certain metal ions in the Mn(II), VO(II), Ni(II), Co(II), Zn(II), Cu(II), Hg(II), and Cd(II) for providing series of new metal complexes regarding general molecular formula [M(L)2XY], in which; VO(II); X=SO4,Y=0, Co(II), Mn(II), Cu(II), Ni(II), Cd(II), Zn(II), and Hg(II); Y=Cl, X=Cl. Also, all the compounds were characterized through spectroscopic techniques [

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