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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 Jan 01 2019
Journal Name
Opcion
Enhancing islamic concepts through English children’s literature: Al-Ibtila, the test of patience
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Allah, in his Holy Quran introduced great prophet stories so as to learn from. The greatness of these stories lies in Allah himself being the author. He portrays his characters, lays the plot, defines the tests and Al- Ibtilla, provides ways of being patient, using Duaa to end all hard tests and generously describing the greatness of his rewards to all those who are patient. The purpose of this research is to study selected English prophet stories for children on three levels, the stories ability to convey lessons and Islamic teachings to children who do not speak Arabic, the stories portray the Islamic concept of patience, the teaching and learning styles andstrategies that Allah uses with each prophet. The concept of patience is defined a

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Publication Date
Wed Jun 29 2022
Journal Name
Chemphyschem
Spherical Aromaticity of Tetrahedral Pnictogens Through <i>Off</i> ‐Nucleus Isotropic Magnetic Shielding
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This work revealed the spherical aromaticity of some inorganic E4 cages and their protonated E4H+ ions (E=N, P, As, Sb, and Bi). For this purpose, we employed several evaluations like (0D-1D) nucleus independent chemical shift (NICS), multidimensional (2D-3D) off-nucleus isotropic shielding σiso(r), and natural bond orbital (NBO) analysis. The magnetic calculations involved gauge-including atomic orbitals (GIAO) with two density functionals B3LYP and WB97XD, and basis sets of Jorge-ATZP, 6-311+G(d,p), and Lanl2DZp. The Jorge-ATZP basis set showed the best consistency. Our findings disclosed non-classical aromatic characters in the above molecules, which decreased from N to Bi cages. Also, the results showed more aromaticity in E4 than E4H+

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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
Sun Jun 23 2019
Journal Name
Journal Of The College Of Basic Education
Viscometric and Activation energy study of PEG 6000 in water, and solution of DMSO with water at 298.15 k, 308.15, 318.‏
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Publication Date
Sat Jun 26 2021
Journal Name
Egyptian Journal Of Chemistry
Preparation and Diagnostics of Schiff Base Complexes and Thermodynamic Study for Adsorption of Cobalt Complex on Iraqi Attapulgite Clay Surface
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Publication Date
Wed Apr 01 2020
Journal Name
Biochemical & Cellular Archives
SYNTHESIS, CHARACTERIZATION, ANTIOXIDANT, ANTICANCER HUMAN STUDIES AND BIOLOGICAL ACTIVITY OF MIXED LIGAND COMPLEXES USING SCHIFF BASE LIGAND AND HISTIDINE.
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الوصف Mixed ligand complexes of Cu (II), Co (II) and Zn (II) with 2-((4-(1-(4-chlorophenylimino) ethyl) phenylimino) methyl) phenol (L) and histidine (His) have been prepared and diagnosed by ¹H and13 C NMR, FT-IR and electronic spectral data, thermal gravimetric, molar conductance and metal analysis measurements. The ligand (L) shows a bidentate nature and the coordination occurs through N and O atoms of imine group and phenol group respectively whereas (His) behave as tridentate ligand, coordinating through the-NH2 group and carboxylate oxygen group and N atoms of imidazole ring. The analytical studies for three complexes have shown octahedral structure. The anticancer activity was screened against human cancer cell such Follicular

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Publication Date
Wed Nov 01 2023
Journal Name
International Society For The Study Of Vernacular Settlements
Responding to Environmental Changes through Resilient Urban Design: Insights from Iraq
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Publication Date
Sun Feb 28 2021
Journal Name
Journal Of Economics And Administrative Sciences
Enhancing national security through foreseeing the economic intelligence system in Iraq
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         Economic intelligence represents a modern field of knowledge that has been and is still the focus of many studies and research, including this research that deals with economic intelligence and its role in strengthening Iraqi national security - an analytical study. Economic development and economic development without security, and in a situation such as that of Iraq, which is still suffering from conflicts, conflicts and the effects of wars, as well as the unstable conditions in its regional environment, the directions of that relationship cannot be determined except through the availability of accurate information, indicators, full knowledge of reality and the pos

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Publication Date
Sun Oct 11 2026
Journal Name
Al–bahith Al–a'alami
International Public Relations methods in building the state's image through Cyberspace
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The researcher has studied in his research (International Public Relations methods in building the state's image through Cyberspace)
, analytical study of the Facebook and twitter pages for British foreign office , the role was played by the International Public Relations in building the mental image of British , especially after the new media and internet have became influential role in political life . and became an important tools used by political institutions as ministries of foreign affairs in the twenty: one century .
The researcher identified the problem of this study with the following question:
(what is the role of the International Public Relations in building the mental image of state through Cyberspace)
To answer

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Publication Date
Fri Feb 20 2026
Journal Name
Frontiers In Global Women's Health
Cardiovascular risk prediction in women: rethinking traditional approaches through precision medicine
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Cardiovascular disease (CVD) remains the leading cause of mortality in women. Estimating cardiovascular risk using prediction models is essential for guiding preventive strategies. Despite progress, conventional risk models still omit critical women-specific factors, limiting their accuracy. Precision medicine, supported by artificial intelligence, provides a framework to integrate these overlooked determinants. This approach may help close existing gaps in cardiovascular risk prediction. Sex-specific biomarkers that contribute to overall cardiovascular risk can be incorporated into risk assessment tools to improve prevention strategies, early detection, and personalized intervention. The integration of imaging-derived variables enh

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