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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 Mar 01 2016
Journal Name
International Journal Of Engineering Research And Advanced Technology (ijerat)
Speeding Up Back-Propagation Learning (SUBPL) Algorithm: A New Modified Back_Propagation Algorithm
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The convergence speed is the most important feature of Back-Propagation (BP) algorithm. A lot of improvements were proposed to this algorithm since its presentation, in order to speed up the convergence phase. In this paper, a new modified BP algorithm called Speeding up Back-Propagation Learning (SUBPL) algorithm is proposed and compared to the standard BP. Different data sets were implemented and experimented to verify the improvement in SUBPL.

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Publication Date
Thu Jun 01 2023
Journal Name
Journal Of Population Therapeutics And Clinical Pharmacology
Synthesis, Characterization, Biological and Antioxidant estimation of Mixed Schiff Base Ligand and Heterocyclic Compound with Some Metal ions
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In this research, a group of complexes were prepared which were derived from Schiff base ligands, which is called (1E,1'E)-1,1'-(1,2-phenylene)bis(N-(2,4-dichlorophenyl) methanimine) (L) with ortho-phenanthroline (o-phen).The prepared complexes areM(II) [Co(II),Ni(II),Cu(II), Zn(II), Cd(II),and Hg(II)].A range of spectroscopic and technical techniques have been used to characterizethese materials, including:The FTIR, 1H-NMR, LC-Mass Spectrum, UV-Visbale, molar conductance, and magnaticmoment, atomic absorbtion, chlorid contents. Spectral results obtainedare showen that (ortho-phen) and (L) behave as neutral coordinating to the central metal ion by the donatingatoms(N2)of the both compounds. The geometry sha

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Publication Date
Wed Jul 01 2020
Journal Name
Journal Of Physics: Conference Series
“Impress of rotation and an inclined MHD on waveform motion of the non-Newtonian fluid through porous canal”
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Abstract<p>Waveform flow of non-Newtonian fluid through a porous medium of the non-symmetric sloping canal under the effect of rotation and magnetic force, which has applied by the inclined way, have studied analytically and computed numerically. Slip boundary conditions on velocity distribution and stream function are used. We have taken the influence of heat and mass transfer in the consideration in our study. We carried out the mathematical model by using the presumption of low Reynolds number and small wave number. The resulting equations of motion, which are representing by the velocity profile and stream function distribution, solved by using the method of a domain decomposition analysis a</p> ... Show More
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Publication Date
Sun Mar 05 2017
Journal Name
Baghdad Science Journal
Synthesis and Spectral Analysis of Some Metal Ions Complexes with Mixed Ligands of Schiff Base and 1, 10-Phenanthroline
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The free Schiff base ligand (HL1) is prepared by being mixed with the co-ligand 1, 10-phenanthroline (L2). The product then is reacted with metal ions: (Cr+3, Fe+3, Co+2, Ni+2, Cu+2 and Cd+2) to get new metal ion complexes. The ligand is prepared and its metal ion complexes are characterized by physic-chemical spectroscopic techniques such as: FT-IR, UV-Vis, spectra, mass spectrometer, molar conductivity, magnetic moment, metal content, chloride content and microanalysis (C.H.N) techniques. The results show the formation of the free Schiff base ligand (HL1). The fragments of the prepared free Schiff base ligand are identified by the mass spectrometer technique. All the analysis of ligand and its metal complexes are in good agreement with th

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Publication Date
Mon Jul 01 2013
Journal Name
Journal Of Saudi Chemical Society
Synthesis, characterization and in vitro antimicrobial activity of some novel 5-substituted Schiff and Mannich base of isatin derivatives
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With the aim of developing potential antimicrobials, a series of novel Ciprofloxacin methylene isatin derivatives incorporating different aromatic aldehydes were synthesized and characterized by FTIR, 1H NMR, Mass spectroscopy and bases of elemental analysis. In addition, the in vitro antibacterial and antifungal properties were tested against some human pathogenic microorganisms by employing the disc diffusion technique. A majority of compounds were showing activity against several of the microorganisms. The relationship between the functional group variation and the biological activity of the evaluated compounds is discussed. From comparisons of the compounds, 3c was determined to be the most active compound.

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Publication Date
Wed Sep 01 2021
Journal Name
Baghdad Science Journal
New Method for Estimation Mebeverine Hydrochloride Drugs Preparation by a New Analyser: Ayah 6S.X1(WSLEDs)-T.- Two Solar Cells Complied with C.F.I.A
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A sensitivity-turbidimetric method at (0-180o) was used for detn. of mebeverine in drugs by two solar cell and six source  with C.F.I.A.. The method was based on the formation  of  ion pair for the pinkish banana color  precipitate by the reaction of Mebeverine hydrochloride with Phosphotungstic acid. Turbidity was measured via the reflection of incident light that collides on the surface particles of   precipitated at 0-180o. All variables were optimized. The linearity ranged of Mebeverine hydrochloride was 0.05-12.5mmol.L-1, the L.D. (S/N= 3)(3SB) was 521.92 ng/sample depending on dilution for the minimum concentration , with correlation coefficient r = 0.9966while was R.S.D%

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Publication Date
Sun Jan 01 2023
Journal Name
International Conference Of Computational Methods In Sciences And Engineering Iccmse 2021
Penetration of charged particles in ZnO using energy loss function model
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In this paper, we propose an approach to estimate the induced potential, which is generated by swift heavy ions traversing a ZnO thin film, via an energy loss function (ELF). This induced potential is related to the projectile charge density, ρq(k) and is described by the extended Drude dielectric function. At zero momentum transfer, the resulting ELF exhibits good agreement with the previously reported results. The ELF, obtained by the extended Drude model, displays a realistic behavior over the Bethe ridge. It is observed that the induced potential relies on the heavy ion velocity and charge state q. Further, the numerical results show that the induced potential for neutral H, as projectile, dominates when the heavy ion velocity is less

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Publication Date
Tue Feb 28 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Importance of Using Concentrator Solar Energy Technologies in Anbar Province
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The aim of the research is a techno-economic analysis of the use of concentrated solar energy technologies in the Iraqi city, considering the concentrated solar energy technology is a renewable energy technology that derives its resources from the sun and is replenished at a rate that exceeds its use. It is also inexhaustible and environmentally friendly energy from its environmental footprint, unlike traditional fossil energy which produces greenhouse gases and a major cause of global warming.

This research measures the costs of concentrated solar energy technology to Reduce the effects caused by other energies and work to fill part of the shortfall in the total electricity production, even at a specific percentage, in preparati

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Publication Date
Tue Jan 14 2020
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The role of the Internal Audit Department in detecting corruption through accountability
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Internal Audit  is one of the most important backers of corporate governance, the researcher expanded his interest in this subject to examine the efficiency of Internal Auditors at the Arab Bank and its branches in Jordan to achieve Accountability which enhances the Corporate Governance and to identify the effect of the International Internal Audit  Standards in strengthening the role of Internal Auditors in Accountability, and the effect of Attribute and Performance Standards in Accountability. The researcher applied descriptive analysis method to define the role of Internal Audit in the Arab Bank in achieving one of the basic principles of Corporate Governance assimilated in Accountability. The researcher’s sources include

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Publication Date
Wed Feb 03 2016
Journal Name
Iraqi Journal Of Physics
Study the variation of synodic month for the moon through 2000-2100
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In this research study the synodic month for the moon and theirrelationship with the mean anomaly for the moon orbit and date A.Dand for long periods of time (100 years), we was design a computerprogram that calculates the period of synodic months, and thecoordinates of the moon at the moment of the new moon with highaccuracy. During the 100 year, there are 1236 period of synodicmonths.We found that the when New Moon occurs near perigee (meananomaly = 0°), the length of the synodic month at a minimum.Similarly, when New Moon occurs near apogee (mean anomaly =180°), the length of the synodic month reaches a maximum. Theshortest synodic month on 2053 /1/ 16 and lasted (29.27436) days.The longest synodic month began on 2008 /11/ 27 a

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