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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 May 16 2023
Journal Name
Journal Of Engineering
Statistical Model for Predicting the Optimum Gypsum Content in Concrete
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The problem of internal sulfate attack in concrete is widespread in Iraq and neighboring countries.This is because of the high sulfate content usually present in sand and gravel used in it. In the present study the total effective sulfate in concrete was used to calculate the optimum SO3 content. Regression models were developed based on linear regression analysis to predict the optimum SO3 content usually referred as (O.G.C) in concrete. The data is separated to 155 for the development of the models and 37 for checking the models. Eight models were built for 28-days age. Then a late age (greater than 28-days) model was developed based on the predicted optimum SO3 content of 28-days and late age. Eight developed models were built for all

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Publication Date
Wed Jan 01 2014
Journal Name
Iraqi Journal Of Agricultural Sciences
Predicting maize ear grain weight in situ by ear dimensions
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To find out a simple and efficient equation to estimate maize ear grain weight on farm (in situ), twenty three maize crosses along with two synthetics were grown in the field. On the experimental farm of the Dept. of Field Crop Sci., College of Agric., Univ. of Baghdad, seeds of twenty five maize genotypes were grown in the fall season of 2013 with three replicates. At dough stage of the kernels, five naked ears of each experimental units were measured for length and maximum diameter. This will sum up 125 ears of the trial. The volumes of ears were calculated as cylinder (length× r2× 3.1416). Grain weight of all ears were determined after harvesting and drying to 15% grain moisture. A constant was calculated by dividing ear grain weight b

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Economics And Administrative Sciences
Predicting Social Security Fund compensation in Iraq using ARMAX Model
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Time series have gained great importance and have been applied in a manner in the economic, financial, health and social fields and used in the analysis through studying the changes and forecasting the future of the phenomenon. One of the most important models of the black box is the "ARMAX" model, which is a mixed model consisting of self-regression with moving averages with external inputs. It consists of several stages, namely determining the rank of the model and the process of estimating the parameters of the model and then the prediction process to know the amount of compensation granted to workers in the future in order to fulfil the future obligations of the Fund. , And using the regular least squares method and the frequ

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Publication Date
Tue Jan 01 2019
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees19gr
The effective of partial replacement of barium by yttrium on HgBa2-xYxCa2Cu3O8+δ superconducting compound
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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Physical properties of HgX Sb1-X Ba2Ca2Cu3O8+δ superconducting compound: Effect of fast neutrons irradiation
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Applications of superconductor compounds were considered as modern and important topics, especially these which are exposures to one of the nuclear radiation kinds. So, we gone to investigate the influence of fast neutrons irradiation on electrical and structural characteristics of HgxSb1-xBa2Ca2Cu3O8+δ superconducting compound at (x = 0.7) in ratio. The superconducting specimens were synthesized using solid state technique. Specimens were exposure to the nuclear radiation using fast neutrons with doses (0, 9.06 x1010, 15.3 x 1010 and 18.17 x 1010) n/cm2 respectively. Electrical and X-ray diffraction properties of superconductor specimens before and after irradiation were investigated under standard conditions. Results of X-ray diffraction

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Publication Date
Sun Jan 01 2023
Journal Name
مجلة ميسان للدراسات الأكاديمية
Natural Fibers Reinforcement Of Denture Base Materials: Natural Wool Reinforcement:, A Review Of Literature
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Publication Date
Sun May 31 2009
Journal Name
Transition Metal Chemistry
Formation of polymeric chain assemblies of transition metal complexes with a multidentate Schiff-base
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The new multidentate Schiff-base (E)-6,6′-((1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1-ylidene))bis(methan-1-yl-ylidene))bis(4-methyl-2-((E)(pyridine-2-ylmethylimino)methyl)phenol) H2L and its polymeric binuclear metal complexes with Cr(III), Mn(II), Fe(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II) are reported. The reaction of 2,6-diformyl-4-methyl-phenol with ethylenediamine in mole ratios of 2:1 gave the precursor 3,3′-(1E,1′E)-(ethane-1,2-diylbis(azan-1-yl-1ylidene))bis(methan-1-yl-1-ylidene)bis(2-hydroxy-5-methylbenzaldehyde) W. Condensation of the precursor with 2-(amino-methyl)pyridine in mole ratios of 1:2 gave the new N6O2 multidentate Schiff-base ligand H2L. Upon complex formation, the ligand behaves as a dibasic oct

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Publication Date
Sat Mar 01 2025
Journal Name
Geoenergy Science And Engineering
Empirical model for predicting slug-pseudo slug and slug-churn transitions of upward air/water flow
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A pseudo-slug flow is a type of intermittent flow characterized by short, frothy, chaotic slugs that have a structure velocity lower than the mixture velocity and are not fully formed. It is essential to accurately estimate the transition from conventional slug (SL) flow to pseudo-slug (PSL) flow, and from SL to churn (CH), by precisely predicting the pressure losses. Recent research has showed that PSL and CH flows comprise a significant portion of the conventional flow pattern maps. This is particularly true in wellbores and pipelines with highly deviated large-diameter gas-condensate wellbores and pipelines. Several theoretical and experimental works studied the behavior of PSL and CH flows; however, few models have been suggested to pre

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Publication Date
Tue Feb 14 2017
Journal Name
مجلة كلية التربية للعلوم الصرفة ابن الهيثم
synthesis and characterization of New Bidentate schiff base Ligand Type(NO)Donor Atoms Derived from isatin and 3-Amino benzoic acid and Its complexes with Co(||),Cu(||),Cd(||)and Hg(||)Ions
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synthesis and characterization of New Bidentate schiff base Ligand Type(NO)Donor Atoms Derived from isatin and 3-Amino benzoic acid and Its complexes with Co(||),Cu(||),Cd(||)and Hg(||)Ions

Publication Date
Sat Feb 19 2022
Journal Name
Advances In Continuous And Discrete Models
Geometric properties of the meromorphic functions class through special functions associated with a linear operator
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Abstract<p>According to the theory of regular geometric functions, the relevance of geometry to analysis is a critical feature. One of the significant tools to study operators is to utilize the convolution product. The dynamic techniques of convolution have attracted numerous complex analyses in current research. In this effort, an attempt is made by utilizing the said techniques to study a new linear complex operator connecting an incomplete beta function and a Hurwitz–Lerch zeta function of certain meromorphic functions. Furthermore, we employ a method based on the first-order differential subordination to derive new and better differential complex inequalities, namely differential subordinations.</p>
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