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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 Oct 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Renewable energy between limited use and treatment of the electricity crisis in Iraq
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The electric energy is one of the most important renewable energies used in the world as it is the main source for sustainable development and economic development through its use in (production, transport and distribution), and in Iraq, the electric power sector has suffered from many problems and obstacles, as providing electric current is one of the most prominent difficulties and challenges That successive governments and residents have faced since the early nineties of the last century and are still ongoing, and that Iraq has all the climatic conditions for developing the work of the electricity system from renewable energies such as solar and hydroelectric energy, as well as gas fields that have become a Basic pillar of pow

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Publication Date
Sun Sep 30 2018
Journal Name
Journal Of Theoretical And Applied Information Technology
FINGERPRINTS MATCHING USING THE ENERGY AND LOW ORDER MOMENT OF HAAR WAVELET SUBBANDS
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Fingerprint recognition is one among oldest procedures of identification. An important step in automatic fingerprint matching is to mechanically and dependably extract features. The quality of the input fingerprint image has a major impact on the performance of a feature extraction algorithm. The target of this paper is to present a fingerprint recognition technique that utilizes local features for fingerprint representation and matching. The adopted local features have determined: (i) the energy of Haar wavelet subbands, (ii) the normalized of Haar wavelet subbands. Experiments have been made on three completely different sets of features which are used when partitioning the fingerprint into overlapped blocks. Experiments are conducted on

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Publication Date
Fri Nov 01 2013
Journal Name
Journal Of Cosmetics, Dermatological Sciences And Applications
Podophyllin (10%) Ointment: A New Therapeutic Modality for Psoriasis
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KE Sharquie, AA Noaimi, WK Al-Janabi, Journal of Cosmetics, Dermatological Sciences and Applications, 2013

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Publication Date
Tue Apr 02 2024
Journal Name
Advances In Systems Science And Applications
A New Face Swap Detection Technique for Digital Images
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Publication Date
Wed Jan 01 2020
Journal Name
Ieee Access
A New Separable Moments Based on Tchebichef-Krawtchouk Polynomials
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Publication Date
Sun Jun 01 2014
Journal Name
University Of Baghdad
New Analytical Methods for Drugs Analysis A Comparative Study
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Four different spectrophotometric methods are used in this study for the determination of Sulfamethoxazole and sulfanilamide drugs in pharmaceutical compounds, synthetic samples, and in their pure forms. The work comprises four chapters which are shown in the following: Chapter One: Includes a brief for Ultraviolet-Visible (UV-VIS) Absorption spectroscopy, antibacterial drugs and sulfonamides with some methods for their determination. The chapter lists two methods for optimization; univariate method and multivariate method. The later includes different types, two of these were mentioned; simplex method and design of experiment method. Chapter Two: Includes reaction of the two studied drugs with sodium nitrite and hydrochloric acid for diazo

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Publication Date
Thu Dec 01 2011
Journal Name
Proceedings Of 2011 International Conference On Computer Science And Network Technology
A new proposed handoff scheme for mobile communication systems
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There are many studies dealt with handoff management in mobile communication systems and some of these studies presented handoff schemes to manage this important process in cellular network. All previous schemes used relative signal strength (RSS) measurements. In this work, a new proposed handoff scheme had been presented depending not only on the RSS measurements but also used the threshold distance and neighboring BSS power margins in order to improve the handoff management process. We submitted here a threshold RSS as a condition to make a handoff when a mobile station moves from one cell to another this at first, then we submitted also a specified margin between the current received signal and the ongoing BS's received signal must be s

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Publication Date
Sun Jun 01 2025
Journal Name
Archives Of Medical Research
Galectins: A New Frontier in Gastroesophageal Reflux Disease Research
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Publication Date
Wed May 04 2016
Journal Name
Journal Of New Theory
INTERSECTİONAL (α,A )-SOFT NEW-İDEALS İN PU-ALGEBRAS
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Publication Date
Wed Jun 10 2009
Journal Name
Iraqi Journal Of Laser
A new achromatic glass for near infrared laser instruments
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This research investigates new glasses which are best suitable for design of optical systems
working in the infrared region between 1.01 to 2.3μm. This work is extended to Oliva & Gennari
(1995,1998) research in which they found that the best known achromatic pairs are (BAF2-IRG2; SRF2-
IRG3; BAF2-IRG7; CAF2-IRGN6; BAF2-SF56A and BAF2-SF6). Schott will most probably stop the
production of these very little used and commercially uninteresting IRG glasses. In this work equally
good performances can be obtained by coupling BAF2, SRF2&CAF2 with standard glasses from Schott
or Ohara Company. The best new achromatic pairs found are (SRF2-S-TIH10; CAF2-S-LAL9; CAF2-SLAL13
and CAF2-S-BAH27). These new achromatic pai

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