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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
Fri Jun 10 2022
Journal Name
V. International Scientific Congress Of Pure, Applied And Technological Sciences
Synthesis and characterisation of new Co(II), Zn(II) and Cd(II) complexes derived from oxadiazole ligand and 1,10-phenanthroline as co-ligand
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SYNTHESIS AND CHARACTERISATION OF NEWCo(II), Zn(II) AND Cd(II) COMPLEXES DERIVED FROM OXADIAZOLE LIGAND AND 1,10-PHENANTHROLINE AS Co-LIGAND

Publication Date
Thu Mar 03 2022
Journal Name
V. International Scientific Congress Of Pure, Applied And Technological Science (minar Congress)
synthesis and characterization of new Co(II), Zn(II) and Cd(II) complexes derived from oxadiazole ligand and 1,10-phenanthroline as co-ligand
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In this work, prepared new ligand namely 5-(2,4-dichloro-phenyl)-1,3,4-oxadiazole-2-(3H)-thion, was obtained from the 2,4-dichlorobenzoyl chloride with hydrazine, after that reaxtion with CS2/KOH in methanol.

Publication Date
Mon Jul 01 2013
Journal Name
Iraqi Journal Of Agricultural Sciences مجلة العلوم الزراعية العراقية
EFFECT OF HARROW TYPE AND DRILL SEEDER'S SPEEDS AND DEPTHS ON SOME MACHINERY UNIT TECHNICAL, ECONOMICAL AND ENERGY REQUIREMENT INDICATORS تأثير نوع المنعمة وسٌرع وأعماق البذار في بعض المؤشرات الفنية والأقتصادية ومتطلبات القدرة للوحدة الميكنية
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Publication Date
Wed Mar 13 2019
Journal Name
Al-khwarizmi Engineering Journal
Transient Behavior Analysis for Solar Energy Storage in PCM-CFM Material Using Equivalent Heat Capacity Method as Storage Model
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A paraffin wax and copper foam matrix were used as a thermal energy storage material in the double passes air solar chimney (SC) collector to get ventilation effect through daytime and after sunset. Air SC collector was installed in the south wall of an insulated test room and tested with different working angles (30o, 45o and 60o). Different SC types were used; single pass, double passes flat plate collector and double pass thermal energy storage box collector (TESB). A computational model based on the finite volume method for transient tw dimensional domains was carried out to describe the heat transfer and storage in the thermal energy storage material of collector. Also, equivalent specific heat metho

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Publication Date
Thu Aug 18 2022
Journal Name
Journal Of Interdisciplinary Mathematics
New subclasses for estimates coefficients of <i>m</i>-fold symmetric bi-univalent functions and Fekete-Szego problems
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Publication Date
Fri Nov 21 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The surface roughness of new fluoride releasing material after using three polishing protocols and storage in artificial saliva
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Background: Prophylaxis methods are used to mechanically remove plaque and stain from tooth surfaces; such methods give rise to loss of superficial structure and roughen the surface of composites as a result of their abrasive action. This study was done to assess the effect of three polishing systems on surface texture of new anterior composites after storage in artificial saliva. Materials and methods: A total of 40 Giomer and Tetric®N-Ceram composite discs of 12 mm internal diameter and 3mm height were prepared using a specially designed cylindrical mold and were stored in artificial saliva for one month and then samples were divided into four groups according to surface treatment: Group A (control group):10 specimens received no surfa

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Publication Date
Tue Jan 01 2013
Journal Name
Ibn Al-haitham Jour. For Pure & Appl. Sci.
Synthesis and Spectroscopic of Some new Metal Ions Complexes's with [N-(4-Methoxy Benzoyl Amino)-Thioxo Methyl] Leucine
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A new ligand [N-(4-methoxy benzoyl amino)-thioxo methyl ] leucine (MBL) was prepared from the reaction of (4-methoxy benzoyl isothiocyanate with leucine acid in molar ratio (l:l), it was characterized by elemental analysis (C.H.N.S), FT-IR, UV-Vis, 1H and 13C-NMR. The complexes of the bivalent ions (Mn, Fe, Co, Ni, Cu, Zn, Cd and Hg ) have been prepared and characterized too. The structural was established by elemental analysis (C.H.N.S), FT-IR, UV-Vis spectra, conductivity measurements atomic absorption and magnetic susceptibility and determination of molar ration (M:L). The complexes showed characteristic behavior of tetrahedral geometry around the metal ions except with (Cu) complex showed square planer.

Publication Date
Thu Aug 28 2014
Journal Name
Iraqi National Journal Of Chemistry The Editorial Board
The New C-2,C-3 Substituted Heterocyclic Derivatives of L-Ascorbic acid: Synthesis, Characterization, and Bacterial Activity
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New Schiff bases derivatives [IV]a-e is prepared via condensation of Derythroascorbic acid with p-substituted aldehydes in dry benzene. To obtain these derivatives, the 5,6-O-isopropylidene-L-ascorbic acid[I] was chosen as starting material, compound prepared from the reaction of L-ascorbic acid as starting material. Compound[I] was prepared from the reaction of L-ascorbic acid with dry acetone in the presence of hydrogen chloride. The esterification of hydroxyl groups at C-2 and C-3 positions with excess ofethyl α –chloroacetate in the presence of sodium acetate produce acorresebonding ester [II] , which was condensed with hydrazine hydrate to give new hydrazide [III] . The new Schiff bases [IV]a-e were synthesized by reaction of acid h

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Publication Date
Sat Nov 10 2018
Journal Name
Oriental Journal Of Chemistry
New Series of Substituted Heterocyclics Derived from α , β – Unsaturated Ketone and Their Cytotoxic Activity Tumor Cell Lines
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The aldol condensation of 2-acetylnaphthalene with 9-anthracene carboxaldehyde afforded α, β-unsaturated keton (1) . New heterocyclic compounds containing: cyclohexenone[2], indazole[3], pyrimidinethion [4], thiazolo fused pyrimidine[5], isoxazoline[6], substituted pyrazoline[7]a-d and pyrimidinone[8] rings system were synthesized from α, β-unsaturated keton[1]. Cyclization of [1] with ethylacetoacetate gave the mentioned heterocycle cyclohexanone [2]. The cyclo condensation of [2] with hydrazine gave the new indazole derivative [3]. furthermore, the reation of [1]with thiourea gives thiopyrmidine derivative [4]. The cyclo condensation of [4] with chloroacetic acid gave the fused rings [5]. Then reacted compound[1] with hydroxy

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Publication Date
Thu Dec 31 2015
Journal Name
Al-khwarizmi Engineering Journal
Experimental Study on the Effect of Insertion of Copper Lessing Rings in Phase Change Material (PCM) on the Performance of Thermal Energy Storage Unit
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Abstract

One of the most suitable materials to be used in latent heat thermal energy storage system (LHTES) are Phase change materials, but a problem of slow melting and solidification processes made many researchers focusing on how to improve their thermal properties. This experimental work concerned with the enhancing of thermal conductivity of phase change material. The enhancing method was by the addition of copper Lessing rings in phase change material (paraffin wax). The effect of diameter for the used rings was studied by using two different diameters (0.5 cm and 1cm). Also, three volumetric percentages of rings addition (3%, 6% and 10%) were tested for each diameter. The discharging process was done with

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