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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 17 2022
Journal Name
International Journal Of Health Sciences
Corrosion inhibitor of carbon steel in 3.5%NaCl solution with Schiff base compounds
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In this work, synthesized N4,N4`-bis(2, 3, 4 nitro benzylidene) biphenyi-4-4`-diamine(B1-B3) , was tested as an inhibitors in controlling the corrosion of carbon steel in NaCl 3.5% solution by using open circuit potential (OCP),at four different temperatures (293, 303, 313 and 323 K). Furthermore, the surface morphology was investigated using the Atomic force microscopy (AFM). The effect of using different Schiff bases and temperature was also investigated. Schiff bases was synthesized and characterized via using. Fourier Transform Infrared Spectroscopy (FT-IR)and Atomic Force Microscope (AFM) characterized . The experimental results shown that Schiff bases can consider as an excellent corrosion inhibitors for carbon steel in NaCl 3

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Publication Date
Tue Sep 04 2018
Journal Name
Al-khwarizmi Engineering Journal
Studying the Mechanical Properties of Denture Base Materials Fabricated from Polymer Composite Materials
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In this research, the effect of adding two different types of reinforcing particles was investigated, which included: nano-zirconia (nano-ZrO2) particles and micro-lignin particles that were added with different volume fractions of 0.5%, 1%, 1.5% and 2% on the mechanical properties of polymer composite materials. They were prepared in this research, as a complete prosthesis and partial denture base materials was prepared, by using cold cure poly methyl methacrylate (PMMA) resin matrix. The composite specimens in this research consist of two groups according to the types of reinforced particles, were prepared by using casting methods, type (Hand Lay-Up) method. The first group consists of PMMA resin reinforced by (nano-ZrO

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Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Physics
Laser wavelength and energy effect on optical and structure properties for nano titanium oxide prepared by pulsed laser deposit
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Nano TiO2 thin films on glass substrates were prepared at a constant temperature of (373 K) and base vacuum (10-3 mbar), by pulsed laser deposition (PLD) using Nd:YAG laser at 1064 nm wavelength. The effects of different laser energies between (700-1000)mJ on the properties of TiO2 films was investigated. TiO2 thin films were characterized by X-ray diffraction (XRD) measurements have shown that the polycrystalline TiO2 prepared at laser energy 1000 mJ. Preparation also includes optical transmittance and absorption measurements as well as measuring the uniformity of the surface of these films. Optimum parameters have been identified for the growth of high-quality TiO2 films

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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
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
Sat Apr 01 2017
Journal Name
Al–bahith Al–a'alami
Analytical Approaches between New Media and Traditional Media
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The research deals with an analytical approach between new media and traditional one in the light of the changes imposed by technology, which has been able to change a number of common concepts in the field of communication and media. The researcher tries to find an analytical explanation of the relationship between technology by being an influential factor in building the information society, which is the basis of new media, and the technical output that influenced the forms of social relations and linguistic construction as a human communication tool. The research deals with an analytical approach between new media and traditional one in the light of the changes imposed by technology, which has been able to change a number of comm

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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
Mon Mar 27 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design, Synthesis and Preliminary Antimicrobial Evaluation of New Derivatives of Cephalexin
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There is a continuous and massive need for newer cephalosporins that should have resistance against β-lactamases and can be used orally. An approach of using cephalexin, as a well-studied and potent antibacterial compound is considered to prepare new designed derivatives.  These derivatives include the incorporation of amino acid moiety linked through an amide bond with the α-amino group of cephalexin. Certain aliphatic amino acids were used, such as glycine, alanine, valine and proline. The chemical structures of these derivatives were confirmed by IR spectroscopy and elemental analyses. All the synthesized compounds were subjected for preliminary evaluation of antimicrobial activity using well diffusion method, against certa

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Publication Date
Sun Dec 30 2018
Journal Name
Baghdad Science Journal
Synthesis and study of biological activity of some new Imidazole derivatives
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In this work ester derivatives were synthesized by the reaction of imidazole derivatives (C1) with ethylchloroacetate in ethanol and NaOH to give the corresponding (C2) .While compound (C3) acetohydrazide was synthesized by the reaction of ester derivatives (C2) with hydrazine hydrat in ethanol. Compound (C3) from the reaction with different aromatic aldehydes in absolute ethanol gave the Schiff′s bases (C4,C5). The product compounds were characterized by FT-IR, U.V and 1HNMR spectra and the biological activities were studied as antibacterial.

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
The study of water quality changes using GIS and remote sensing for Tigris River through Salah Al-Din province, Iraq
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The most significant water supply, which is the basis of agriculture, industry and human and wildlife needs, is the river. In order to determine its suitability for drinking purposes, this study aims to measure the Water Quality Index (WQI) of the Tigris River in the Salah Al-Din Province (center of Tikrit), north of Baghdad. For ten (9) physio-chemical parameters, namely turbidity, total suspended sediments, PH, electrical conductivity, total dissolved solids, alkalinity, chloride, nitrogen as nitrate, sulphate, and then transported for examination to the laboratory, water samples were collected from 13 locations along the Tigris river. Using the weighted arithmetic index method, the WQI was measured and found to be 105,87 in up-stream, wh

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