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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 Dec 01 2021
Journal Name
Baghdad Science Journal
New Common Fixed Points for Total Asymptotically Nonexpansive Mapping in CAT(0) Space
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      Strong and ∆-convergence for a two-step iteration process utilizing asymptotically nonexpansive and total asymptotically nonexpansive noneslf mappings in the CAT(0) spaces have been studied. As well, several strong convergence theorems under semi-compact and condition (M) have been proved. Our results improve and extend numerous familiar results from the existing literature.

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Publication Date
Sun Jan 01 2017
Journal Name
8th International Conference On Agricultural, Environment, Biology And Medical Sciences
Description new species from leafhopper belongs to genus Neoalitarus Distant, 1918 in Iraq
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Publication Date
Mon Jan 27 2020
Journal Name
Journal Of Materials Science: Materials In Electronics
Areca catechu extracted natural new sensitizer for dye-sensitized solar cell: performance evaluation
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Publication Date
Fri Jan 01 2016
Journal Name
International Journal Of Surgery Case Reports
Myositis ossificans: A rare location in the foot. Report of a case and review of literature
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Publication Date
Thu Mar 31 2022
Journal Name
Iraqi Geological Journal
Development of New Models to Determine the Rheological Parameters of Water-Based Drilling Fluid using Artificial Neural Networks
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It is well known that drilling fluid is a key parameter for optimizing drilling operations, cleaning the hole, and managing the rig hydraulics and margins of surge and swab pressures. Although the experimental works represent valid and reliable results, they are expensive and time consuming. In contrast, continuous and regular determination of the rheological fluid properties can perform its essential functions during good construction. The aim of this study is to develop empirical models to estimate the drilling mud rheological properties of water-based fluids with less need for lab measurements. This study provides two predictive techniques, multiple regression analysis and artificial neural networks, to determine the rheological

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Publication Date
Fri Jul 24 2020
Journal Name
Indian Journal Of Forensic Medicine &amp; Toxicology
Impact of Exposure Period to Liquid Nitrogen Vapor on Criteria of Human Spermatozoa Cryopreserved in New Cryopreservation Technique
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Abstract Background: The emptied sheep’s ovarian follicles recently used as a container for spermatozoa during cryopreservation, it was found a proper carrier to cryopreserving spermatozoa in vapor-dependent cryopreservation. The aim of this study was to evaluate the effect of two periods of exposure to liquid nitrogen (LN2)vapor on the parameter of spermatozoa during cryopreservation in this technique. Method: The study was conducted on 30 semen samples from patients with oligozoospermia diagnosed by semen analysis according to the standard criteria of World Health Orgnization (WHO) 2010. Sheep’s ovarian follicles obtained from local slaughterhouse and prepared by slicing the ovaries and evacuating the follicular fluid and oocyt

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Publication Date
Wed Jan 31 2024
Journal Name
Journal Of The Faculty Of Medicine Baghdad (jfacmed Baghdad)
The Role of Activin A levels, Body Mass Index and Beta-Human Chorionic Gonadotropin in Ectopic Pregnancies and Missed Abortions – A Study on a Group of Iraqi Women
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Publication Date
Wed May 29 2019
Journal Name
Iraqi Journal Of Physics
A Spectroscopic and structural study of FeCoSb alloy
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Fe, Co and Sb nanopowders were fruitfully prepared by electrical wire explosion method in Double distilled and de-ionized water (DDDW) media. The formation of iron, cobalt and antimony (FeCoSb) alloy nanopowder was monitored by X-ray diffraction. The x-ray diffraction pattern indicates that there are iron, cobalt and antimony peaks. Optical properties of this alloy nanoparticles were characterized by UV-Visible absorption spectra. The absorption peak position is shifted to the lower wavelengths when the current increases. That means the mean size of the nanoparticles controlled by changing the magnitude of the current. The surface morphological analysis is carried out by employing Scanning Electron Microscope (SEM). Particles with varies

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Publication Date
Mon Dec 30 2002
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Modeling and Simulation of a Fire Tube Boiler
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Publication Date
Sun Feb 24 2019
Journal Name
Iraqi Journal Of Physics
Design and evalution of a solar PV system
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PV connected systems are worldwide installed because it allows consumer to reduce energy consumption from the electricity grid. This paper presents the results obtained from monitoring a 1.1 kWp. The system was monitored for nine months and all the electricity generated was fed to the fifth floor for physics and renewable energy building   220 V, 50 Hz. Monthly, and daily performance parameters of the PV system are evaluated which include: average generated of system Ah per day, average system efficiency, solar irradiation around these months. The average generated kWh per day was 8 kWh/day, the average solar irradiation per day was 5.6 kWh/m2/day, the average inverter efficiency was 95%, the average modules efficien

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