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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
Wed Aug 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Religious differences for customers And New Products Adopation
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Abstract

The problem with the search at the reduction of adoption of new products, as there are three hypotheses of research have been formulated , the first one is no significant correlation between the religious and differences to customers and adopt new products, and This Study Aimed To Investigate The Relationship Between Religious differences for customers And New Products Adoption, Applied On Arab Mall Commercial Customers/ Egypt, an Analytical Model Is Developed As Guideline To Test The The Relationship Between Religious differences for customers And New Products Adoption, Aquantative Method With Deductive Approach Were Chosen In This Research . In Order To Collect Primary Data, A questionnaire Is

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Publication Date
Thu Jan 01 2015
Journal Name
Al–bahith Al–a'alami
Young People between Traditional Media and New Media
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This Research based on an empirical study and tested the hypothesis of transition effects on a sample of young people in Sharjah University and trying to identify a new form of Media which is based on the production of new types of habits and patterns and their cultural impact. Recently, New Media appeared to refer to new types of Communication using the Internet. It’s enormous in the exchange of Information. The new Media contains multiple forms, including the form in which users produce by them to refer the entry of a new area of Media in which exchange of roles between the Sender and the recipient.

This study is trying to identify a new form of Media Web used (Press online or only Press online, Digi

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Publication Date
Thu Oct 01 2015
Journal Name
Al–bahith Al–a'alami
New Media and Political Awareness among Young People
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This study seeks to answer urgent questions about the role of new media that have emerged recently, such as the Internet and social networking sites and information services through mobile and others to increase awareness among young people, especially university students. during a field study that took place on a sample of students in the Department of Media at the University of Petra Kingdom of Jordan during the second semester in 2013 in the study the researcher finds increased attention and follow-up by young people for many of the world events and regional and local communities through exposure to a number of new media; in the forefront of the Internet and increase the level of awareness and interests young people do many of the eve

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Publication Date
Thu Jan 01 2026
Journal Name
Aip Conference Proceedings
New bent liquid crystals mesogens: Synthesis and characterization
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This work contains synthesis and characterization of new compounds [I-VIII], starting from compound [I] which was prepared through the reaction of chloroacetyl chloride with hydrazine hydrate and then cyclized the product with chloroacetic acid using phosphorous oxychloride to give 2,5-bis(chloromethyl)-1,3,4-oxadiazole compound [II], then the later compound [II] reacted with 4-hydroxy benzaldehyde to form compound [III]. The compound thiazolidine 2,4-dione [IV] was prepared from the reaction of chloroacetic acid with thiourea. Subsequently compound [III] reacted with compound [IV] to get [V] compound. Then the later compound was reacted with n-alkyl bromide (with several carbon atoms n= 4,5,6,8 ) to give compounds [VI]n. compound

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Publication Date
Sun Jan 01 2012
Journal Name
Third Scientific Conference / College Of Science - University Of Diyala -2012 A Scientific Referred Journal Published By College Of Science University Of Diyala July
Synthesis, Characterization, Schiff Base phenyl2-(2-hydroxybenzylidenamino)benzoate and its complexes with Pr III , Cr and IIILa , III
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The aim of the work is the synthesis and characterization of the tridentate Schiff base (HL) containing (N and O) as donor atoms type (ONO). The ligand is: (HL) phenyl 2-(2-hydroxybenzylidenamino)benzoate This ligand was prepared by the reaction of (phenyl 2-aminobenzoate) with salicylaldehyde under reflux in ethanol and few drops of glacial acetic acid which gave the ligand (HL). The prepared ligand was characterized by (FT IR,UV–Vis) spectroscopy, Elemental analysis of carbon, hydrogen and nitrogen (C.H.N.) and melting point. The ligand was reacted with some metal ions under reflux in ethanol with (1 metal :2 ligand )mole ratio which gave complexes of the general formula: Pr III , Cr and III La III [M(L)2]Cl , M = Products were found to

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Publication Date
Thu Dec 01 2022
Journal Name
Indian Journal Of Heterocyclic Chemistry
Design, Synthesis, Theoretical Studies, and Effect of N-Mannich Base Ciprofloxacin Derivatives on the Activity of Some Transfer Enzymes
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The present report depicts a convenient route for the synthesis of new N-Mannich bases from Ciprofloxacin (CP) drug. The synthetic route started from the reaction CP drug with 2-mercaptobenzimidazole to give compound [A], the N-Mannich bases analogs of CP [A1-A8] were prepared by the reaction of CP derivative [A] with primary and secondary amine derivatives. The structure of the analogs was confirmed by spectral (1 HNMR and FTIR) and analytical data. This study also includes calculations of total energy and electrostatic potential. In addition, this research aimed to determine the effects of CP derivatives on the activity of various transferase enzymes in sera, such as serum glutamic-oxaloacetic transaminase (GOT) and Glutamate Pyruvate Tra

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Publication Date
Wed Oct 14 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of surface treatments and thermocycling on shear bond strength of various artificial teeth with different denture base materials
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Background: Separation and deboning of artificial teeth from denture bases present a major clinical and labortory problem which affect both the patient and the dentist. The optimal bond strength of artificial teeth with denture base reinforced with nanofillers and flexible denture bases and the effect of thermo cycling should be evaluated. This study was conducted to evaluate and compare the shear bond strength of artificial teeth (acrylic and porcelain) with denture bases reinforced by 5% Zirconium oxide nanofillers and flexible bases under the effect of different surface treatments and thermo cycling and comparing the results with conventional water bath cured denture bases. Material and methods: Two types of artificial teeth; acrylic and

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Publication Date
Thu Nov 08 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Evaluation the effect of burning investment and black sand materials on the surface roughness of acrylic resin denture base
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Objective: The aim of this study was to evaluate the effect of pumice, burning investment material
and black sand on the surface roughness of heat cure acrylic resin.
Methodology: Sixty specimens were prepared from pink heat cure acrylic resin, the specimens
where grouped into; 20 specimens which polished with pumice and water (control group); 20
specimens which polished with investment material (after burning it) and water; and 20 specimens
which polished with black sand and water. The average surface roughness of specimens after
polishing procedure had been determined by profilometer (surface roughness tester).
Results: Through the application of ANOVA and LSD tests, the result of this study showed that there
wa

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Publication Date
Sun Oct 01 2023
Journal Name
Nanomedicine Research Journal
The effect of ZrO2 NPs addition on denture adaptation and diametral compressive strength of 3D printed denture base resin
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Objective(s): The world of dentistry is constantly evolving, and with the advent of 3D printing technology, the possibilities are endless. However, little is known about the effects of adding ZrO2 NPs to the denture base resin of 3D additive manufacturing technique.Aim of this study is to evaluate the behavior of resin which is used to 3D printing of denture base with the addition of ZrO2 NPs on denture adaptation property and diametral compression strength.Methods: 60 samples were printed, 30 disks for diametral compressive test and 30 denture base for denture adaptation test. Three groups per test (n=10). The control group for each test included unreinforced 3Dprinted denture base resin, and the other groups were  reinforced with (2&

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
Synthesis, Characterization of Chitosan para- hydroxyl Benzaldehyde Schiff Base Linked Maleic Anhydride and the Evaluation of Its Antimicrobial Activities
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Current research included preparation, characterization of some new chitosan- hydroxy benzaldehyde-Schiff bases with maleic anhydride. The present study aimed to the synthesis and characterization of novel chitosan Schiff base compounds using para- hydroxy benzaldeh and maleic anhydride. The  derivative of the  schiff-chitosan base, which is associated with different drugs, has been replaced with   different  amino  and  hydroxy  drugs.  The derivative is characterized by different analytical techniques. The results of FT-IR studies clearly indicate construction of the chief amine group in chitosan and the emergence of new bands that correspond to the association of maleic anhydride with the chitosan base. TGA, 1

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