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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 Dec 01 2019
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis and Identification of New 2-Substituted-1,3,4-Oxadiazole Compounds from Creatinine and Study Their Antioxidant Activities
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Scopus (6)
Scopus
Publication Date
Sun Dec 01 2013
Journal Name
Journal Of International Academic Research For Multidisciplinary
SYNTHESIS AND LIQUID CRYSTALLINE BEHAVIOUR OF NEW SERIES CONTAINING 1, 3-OXAZEPINE AND 1, 3-THIAZOLE RINGS
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The synthesis and properties of two new series of compounds having 1,3-Oxazepineand 1,3-thiazole rings connected through azo linkage are reported. These compounds weresynthesized by the reaction of phthalic anhydride with Schiff bases. The molecular structuresof these compounds were verified by elemental analysis, FTIR and 1HNMR spectroscopy.The mesomorphic behaviors of these compounds were studied by optical polarizedmicroscopy (OPM) and differential scanning calorimetry (DSC). All compounds of the twoseries show liquid crystalline properties. The influence of the central oxazepine and thiazolerings and the terminal substituents on the type and temperature range of the mesomorphousproperties of these compounds has been elucidated

Publication Date
Sat Oct 19 2024
Journal Name
Baghdad Science Journal
Synthesis, Characterization and Biological Activity of New Ligand     Derived from 4-‎(Dimethylamino) Benzaldehyde and Nano Copper Complex
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الصيغة العامة للمعقدات الجديدة [M2(BDS)Cl4] الناتجة من تفاعل الليكاند الجديد] ن1,ن4-ثنائي(1أ –بنزو]د[ اميدازول-2-يل)-ن1,ن4-ثنائي(4-ثنائي مثيل امينو) بنزيل) سكسنمايد[ (BDS) مع الايونات الفلزية الكادميوم, الكوبلت, الزئبق, النحاس والنيكل. تم اشتقاق هذا الليكاند من تفاعل المواد الثلاث 4-(ثنائي ميثيل أمينو) بنزالدهيد، 2-أمينو بنزيميدازول، وكلوريد السكسينيل. تم تشخيص المركبات باستخدام مطيافية طيف الاشعة تحت الحمراء وطيف الرن

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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and Preliminary Pharmacological Study of Sulfonamide Conjugates with Ibuprofen and Indomethacin as New Anti-Inflammatory Agents
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          4-aminobenzenesulfonamide conjugates of ibuprofen (compound 10) and indomethacin (compound 11) have been designed and synthesized by the reaction of sulfanilamide (compound 7) with 2-(4-isobutylphenyl) propanoic acid (ibuprofen) and 2-(1-(4-chlorobenzoyl)-5-methoxy-2-methyl-1H-indol-3-yl)acetic acid (indomethacin) for the evaluation as potential anti-inflammatory agents with expected selectivity against COX-2 enzyme. In vivo acute anti-inflammatory activity of the synthesized final compounds (10 and 11) was evaluated in rats using egg-white induced edema model of inflammation in a dose equivalent to (10mg/Kg) of ibuprofen and (2mg/kg) of indomethacin. The tested compounds pr

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Crossref (1)
Crossref
Publication Date
Tue Dec 31 2024
Journal Name
مـجـلــة الـدراســات التربــويــة والعـلـمـيــة - كلـيــة الـتــربـيــة - الجــامـعـة العـراقـيــة ال
Synthesis, Characterization and Studies on Thermal, Antioxidant, Docking and Biological of New Ligands with Some Metal Complexes
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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
New Pd and Pt Complexes of Guanine –Azo Dye: Structural, Spectroscopic, Dyeing Performance and Antibacterial Activity Studies
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Four new complexes of Pd(II), Pt(II) and Pt(IV) with DMSO solution of the ligand 8-[(4-nitrophenyl)azo]guanine (L) have been synthesized. Reaction of the ligand with Pd(II) at different pH gave two new complexes, at pH=8, a complex of the formula [Pd(L)2]Cl2.DMSO (1) was formed, while at pH=4.5,the complex[Pd(L)3]Cl2.DMSO (2) was obtained. Meanwhile, the reaction of the ligand with Pt(II) and Pt(IV) revealed new complexes with the formulas[Pt(L)2]Cl2.DMSO (3)and [Pt(L)3]Cl4.DMSO (4) at pH 7.5 and 6 respectively.
All the preparations were performed after fixing the optimum pH and concentration. The effect of time on the stability of these complexes was checked. The stoichiometry of the complexes was determined by the mole ratio and Job

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Publication Date
Sun Jan 01 2017
Journal Name
International Journal Of Chem Tech Research
Synthesis of New Selective Electrodes for the Determination of Metronidazole Benzoate (MNZB) Based on a Molecularly Imprinted Polymer Combined With Poly Vinyl Chloride
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Publication Date
Wed Sep 30 2015
Journal Name
College Of Islamic Sciences
The impact of the organization of markets, old and new in the holy city of Karbala
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Any city that has such a market and is organized, organized and established

Mini
And respect
Freedom of expression
Profile.
Conflict resolution and conflict resolution

Political
Which affected the growth of some markets
And religious th
The search for the return of economic and cultural activity and the emigration of some others
Cultural exchange and trade, which in turn
Al-Rifaie
We took the problem that we are experiencing
Menia, the holy city of Karbala in the market organization, has suffered from fierce attacks
Economic and heritage
e
As well as tourism and tourism, as it depends on the abundance of visitors, tourists and residents in terms of needs and motivation
Resource

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Publication Date
Fri Mar 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Design of PV Solar Energy Generator using MPPT Technique to Control Single Input/Multiple Outputs (DC-DC) Converter
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The paper presents the design of a system consisting of a solar panel with Single Input/Multiple Outputs (DC-DC) Buck Converter by using Simulink dialogue box tools in MATLAB software package for simulation the system. Maximum Power Point Tracking (MPPT) technique depending on Perturb and Observe (P&O) algorithm is used to control the output power of the converter and increase the efficiency of the system. The characteristics of the MSX-60 PV module is chosen in design of the system, whereas the electrical characteristics (P-V, I-V and P-I curves) for the module are achieved, that is affected by the solar radiation and temperature variations. The proposed design module has been found to be stable for any change in atmospheric tempera

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Crossref (2)
Crossref
Publication Date
Fri Nov 21 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of plasma treatment on shear bond strength of soft denture liner with two different types of denture base material (heat cure and light cure)
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Background: In this study we evaluate the effect of plasma treatment (oxygen and argon) gas in two different exposure times on the surface of heat cure and light cure acrylic resin. Materials and method: 100 specimens of heat cure and light cure acrylic resin were fabricated. The measurements of the samples were (75mm, 25mm and 4.5mm) length, width and depth respectively with stopper of 3mm depth. Two types of gas used oxygen and argon in (5,10) min by using (DC-glow discharge plasma device) then we apply cold cure soft lining material, with the help of Instron machine we test the shear stress value. Results: A highly significant effect after argon and oxygen gases treatment in both 5 and 10 min exposure times on shear bond strength to soft

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