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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
Tue Jul 15 2025
Journal Name
Journal Of Physical Education
Predicting Grip Angle Using Some Kinematical Variables Of Leaving and Flight In Parallel Bar In Men&#39;s Gymnastics (Qatar 2016)
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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 Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Using a New General Complex Integral Transform for Solving Population Growth and Decay Problems
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The Population growth and decay issues are one of the most pressing issues in many sectors of study. These issues can be found in physics, chemistry, social science, biology, and zoology, among other subjects.

We introduced the solution for these problems in this paper by using the SEJI (Sadiq- Emad- Jinan) integral transform, which has some mathematical properties that we use in our solutions. We also presented the SEJI transform for some functions, followed by the inverse of the SEJI integral transform for these functions. After that, we demonstrate how to use the SEJI transform to tackle population growth and decay problems by presenting two applications that demonstrate how to use this transform to obtain solutions.

Fin

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Publication Date
Thu Feb 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Developing the investment budgeting through evaluation of investment projects
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The aim of the research is to determine the impact of evaluating the investment projects in the development and preparation of investment budgets prepared by the economic units, since the investment projects are of an important and vital nature of the economic units, because these projects include the length of time for preparation and implementation and the accompanying period of this risk and uncertainties as well as need To the many funds to complete the project , The process of evaluating the implemented projects, which have been prepared an investment budget previously will contribute to the extent of matching the estimated data with the actual results or deviations, which is a step to avoid these errors in future p

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Publication Date
Sat Jan 01 2022
Journal Name
Geotechnical Engineering And Sustainable Construction
Regulation of Supplier Standards in Iraq: Through Sustainability Standards
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Publication Date
Mon Sep 01 2008
Journal Name
Journal Of Engineering
MATHEMATICAL SIMULATION OF UNSTEADY FLOW THROUGH HOLLOW FIBER MEMBRANE
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Publication Date
Tue Dec 15 2020
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees20
Studying properties of propagated transverse modes through optical fibers
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Publication Date
Thu Jun 25 2020
Journal Name
Aip Conference Proceedings
Improving efficiency of solar cell for MnS through annealing
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Publication Date
Sun Jul 01 1990
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
CHALCIDOID (HYMENOPTERA.) PARASITES OF THE BRUCHID BEETLES IN IRAQ WITH A DESCRIPTION OF A NEW SPECIES)
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The present work deals with five species of parasitic Hymenoptera belonging to Pteromalidae, Eupelmidae and Eurytornidae which have been reared from brachid beetles. A new species, Eurytoma irakensis is described and the species, Bruchocida orientalis Crawford is recorded for the first time from Iraq.

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