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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
Sat May 01 2021
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, and determination antioxidant activities for new Schiff base complexes derived from 2-(1H-indol-3-yl)-ethylamine and metal ion complexes
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Tetradentate bidentate Schiff base (L1) from 4-amino-1.5-dimethyl-2-phenyl-1.2-dihydropyrazol-3-one and 2-(1H-indol-3-yl)-ethylamine and benzene-1.4-dicarbaldehyde was synthesized and characterized as novel antioxidants. The Schiff base and its metal complexes Mn(II), Co(II),Cu(II), Zn(II), Cd(II) and Re(V) have been characterized by elemental microanalysis, metal content, chloride-containing, molar conductance, FT-IR, 1H-NMR, UVVis spectroscopy, magnetic susceptibility, mass spectra (MS), and thermal analysis (TGA). The structures of the prepared compounds were observed by antioxidant activities of the Schiff bases derivatives were investigated due to the imine group (-C=N-) and promising results were obtained. The results confirmed that c

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Publication Date
Sun Feb 01 2015
Journal Name
Journal Of Engineering
Unit Price and Cost Estimation Equations through Items Percentage of Construction Works in a Desert Area
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This research will cover different aspects of estimating process of construction work in a desert area. The inherent difficulties which accompany the cost estimating of the construction works in desert environment in a developing country, will stem from the limited information available, resources scarcity, low level of skilled workers, the prevailing severe weather conditions and many others, which definitely don't provide a fair, reliable and accurate estimation. This study tries to present unit price to estimate the cost in preliminary phase of a project.  Estimations are supported by developing mathematical equations based on the historical data of maintenance, new construction of managerial and school projects.

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Publication Date
Wed Aug 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
(Energy alternatives and the possibility of substitution)
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Many of the signs that the global energy system indicate the start of a period of transition from total dependence on fossil energy sources, especially oil, into a new era in which alternative energy sources play an important role in meeting the growing needs of energy demand, so sought many of the developed countries through research the studies carried out to try to bring renewable energy sources and non-renewable (shale oil, oil sands, solar energy, wind energy .... etc) replace traditional fossil energy sources (oil, gas, coal) and despite the recent availability dramatically and spread throughout the the world, but they are going to dry up in the foreseeable future. So many countries, especially the developed sought to find

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Publication Date
Sat Dec 01 2018
Journal Name
2018 Third Scientific Conference Of Electrical Engineering (scee)
A UWB Monopole Antenna Design based RF Energy Harvesting Technology
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Recently, wireless charging based RF harvesting has interfered our lives [1] significantly through the different applications including biomedical, military, IoT, RF energy harvesting, IT-care, and RFID technologies. Wirelessly powered low energy devices become significantly essential for a wide spectrum of sensing applications [1]. Such devices require for low energy resources from sunlight, mechanical vibration, thermal gradients, convection flows or other forms of harvestable energy [2]. One of the emerging power extraction resources based on passive devices is harvesting radio frequency (RF) signals powers [3]–[5]. Such applications need devices that can be organized in very large numbers, so, making separate node battery impractical.

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Publication Date
Sat Mar 25 2023
Journal Name
International Journal Of Drug Delivery Technology
Preparation, Characterization, Antioxidant and Antibacterial Studies of New Metal (II) Complexes with Schiff Base for 3-amino-1-phenyl-2- pyrazoline-5-one
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A new ligand complexes have been synthesis from reaction of metal ions of Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), Hg(II), Pd(II) and Pt(II) with schiff base LH. 5-[(2-Hydroxy-naphthalen-1-ylmethylene)-amino]-2-phenyl-2,4-dihydro-pyrazol-3-one, this ligand was characterized by Fourier transform infrared (FTIR), UV-vis, 1H, 13CNMR, and mass spectra. All complexes were characterized by techniques micro analysis C.H.N, UV-vis and FTIR spectral studies, atomic absorption, chloride content, molar conductivity measurements and magnetic susceptibility. The ligand acts as bidentate, coordination through nitrogen atom from azomethin group and deprotonated phenolic oxygen atom. The spectroscopic and analytical measurements showed that

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Publication Date
Tue Feb 01 2022
Journal Name
Journal Of Physics: Conference Series
Study the effect of gamma Irradiation on the Superconducting Properties of HgBaSrCa2Cu3O8+δ
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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
A Spectral, Optical, Microscopic Study, Synthesis and Characterization of PVC Films Containing Schiff Base Complexes
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In this work, synthesis of conducting polymeric films namely, PVC thin films was carried out containing Schiff base (L) with Cu2+, Cr3+, Ni2+, Co2+, in addition to inspecting the possibilities of measuring energy gap values of PVC-L-M with variety metal ions. These new polymeric films (PVC-L-M) were characterized by FTIR spectrophotometry, energy gap and surface morphology. The optical data recorded that the band gap values are influenced by the type of metals. All modified films have a red shift in optical properties in the ultraviolet region. The PVC-L-Co(II) was the lowest value of the optical band gap, 3.1 eV.

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Publication Date
Fri Dec 20 2024
Journal Name
Journal Of Diabetes &amp; Metabolic Disorders
Clinical relevance of midkine as a biomarker predicting atherosclerotic risk factors in individuals with type-2 diabetes mellitus: a cross-sectional study
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Publication Date
Tue Mar 30 2021
Journal Name
Scientific Review Engineering And Environmental Studies (srees)
Testing the performance of a solar energy cooling system in Baghdad city
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Renewable energy resources have become a promissory alternative to overcome the problems related to atmospheric pollution and limited sources of fossil fuel energy. The technologies in the field of renewable energy are used also to improve the ventilation and cooling in buildings by using the solar chimney and heat exchanger. This study addresses the design, construction and testing of a cooling system by using the above two techniques. The aim was to study the effects of weather conditions on the efficiency of this system which was installed in Baghdad for April and May 2020. The common weather in these months is hot in Baghdad. The test room of the design which has a size of 1 m3 was situated to face the geographical south. The te

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Publication Date
Wed Dec 31 2014
Journal Name
Al-khwarizmi Engineering Journal
Energy Saving of Heat Gain by Using Buried Pipe Inside a Roof
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Abstract

    This work deals with a numerical investigation to evaluate the utilization of a water pipe buried inside a roof to reduce the heat gain and minimize the transmission of heat energy inside the conditioning space in summer season.     The numerical results of this paper showed that the reduction in heat gain and energy saving could be occurred with specific values of parameters, like the number of pipes per square meter, the ratio of pipe diameter to the roof thickness, and the pipe inlet water temperature. Comparing with a normal roof (without pipes), the results indicated a significant reduction in energy heat gain which is about 37.8% when the number of pipes per m

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