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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
Thu Sep 08 2022
Journal Name
Mathematical Statistician And Engineering Applications
δ-Semi Normal and δ-Semi Compact Spaces
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In this paper by using δ-semi.open sets we introduced the concept of weakly δ-semi.normal and δ-semi.normal spaces . Many properties and results were investigated and studied. Also we present the notion of δ- semi.compact spaces and we were able to compare with it δ-semi.regular spaces

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Publication Date
Sat Feb 27 2021
Journal Name
Journal Of Engineering
Environmental benefits through Storage, Exchange of thermal energy in smart city
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The aim of this study is to look at  the potential of a  local sustainable energy network in  a pre-existing context to develop a novel design beneficial to the environment. Nowadays, the concept of smart cities is still in the developmental phase/stage   andwe are currently residing in a transitional period, therefore it is very important to discover new solutions that show direct benefits the people may get from  transforming their city from a traditional to a smart city. Using experience and knowledge of successful projects in various European and non-European smart cities, this study attempts to demonstrate the practical potential of gradually moving existing cities to t

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Publication Date
Fri Jun 02 2017
Journal Name
Applied Organometallic Chemistry
A new azo‐Schiff base: Synthesis, characterization, biological activity and theoretical studies of its complexes
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A new Azo‐Schiff base ligand L was prepared by reaction of m‐hydroxy benzoic acid with (Schiff base B) of 3‐[2‐(1H–indol‐3‐yl)‐ethylimino]‐1.5‐dimethyl‐2‐phenyl‐2,3‐dihydro‐1H‐pyrazol‐4‐ylamine. This synthesized ligand was used for complexation with different metal ions like Ni(II), Co(II), Pd(II) and Pt(IV) by using a molar ratio of ligand: metal as 1:1. Resulted compounds were characterized by NMR (1H and 13C), UV–vis spectroscopy, TGA, FT‐IR, MS, elemental analysis, magnetic moment and molar conductivity studies. The activation thermodynamic parameters, such as ΔE*, ΔH*, ΔS*, ΔG*and

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Publication Date
Sun Jun 20 2021
Journal Name
Baghdad Science Journal
Wireless Propagation Multipaths using Spectral Clustering and Three-Constraint Affinity Matrix Spectral Clustering
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This study focused on spectral clustering (SC) and three-constraint affinity matrix spectral clustering (3CAM-SC) to determine the number of clusters and the membership of the clusters of the COST 2100 channel model (C2CM) multipath dataset simultaneously. Various multipath clustering approaches solve only the number of clusters without taking into consideration the membership of clusters. The problem of giving only the number of clusters is that there is no assurance that the membership of the multipath clusters is accurate even though the number of clusters is correct. SC and 3CAM-SC aimed to solve this problem by determining the membership of the clusters. The cluster and the cluster count were then computed through the cluster-wise J

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Publication Date
Fri Mar 01 2024
Journal Name
Journal Of Applied Spectroscopy
Spectrophotometric Method for Determination of Cu(II) Using a New Schiff Base Ligand
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The Cu(II) was found using a quick and uncomplicated procedure that involved reacting it with a freshly synthesized ligand to create an orange complex that had an absorbance peak of 481.5 nm in an acidic solution. The best conditions for the formation of the complex were studied from the concentration of the ligand, medium, the eff ect of the addition sequence, the eff ect of temperature, and the time of complex formation. The results obtained are scatter plot extending from 0.1–9 ppm and a linear range from 0.1–7 ppm. Relative standard deviation (RSD%) for n = 8 is less than 0.5, recovery % (R%) within acceptable values, correlation coeffi cient (r) equal 0.9986, coeffi cient of determination (r2) equal to 0.9973, and percentage capita

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Publication Date
Sat Jan 01 2022
Journal Name
Indonesian Journal Of Electrical Engineering And Computer Science (ijeecs)
A new smart approach of an efficient energy consumption management by using a machine-learning technique
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Many consumers of electric power have excesses in their electric power consumptions that exceed the permissible limit by the electrical power distribution stations, and then we proposed a validation approach that works intelligently by applying machine learning (ML) technology to teach electrical consumers how to properly consume without wasting energy expended. The validation approach is one of a large combination of intelligent processes related to energy consumption which is called the efficient energy consumption management (EECM) approaches, and it connected with the internet of things (IoT) technology to be linked to Google Firebase Cloud where a utility center used to check whether the consumption of the efficient energy is s

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Publication Date
Mon Sep 30 2024
Journal Name
Iraqi Journal Of Science
Anticancer, Antioxidant and Antimicrobial Evaluation of Cr (III) and Rh(III) Complexes Derived from A New Mannich Base
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The Mannich base ligand was synthesized in an ethanol medium through a condensation reaction of 2-mercaptobenzimidazole and ciprofloxacin at room temperature. Subsequently, several metal complexes of this ligand were prepared. To characterize both the base ligand and the metal complexes, various techniques were employed, including elemental analysis, FT-IR spectroscopy, UV-Vis spectroscopy, molar conductivity measurements, magnetic moment determination, and melting point analysis. The results were shown that the metal complexes formed have the formula [Cr(L)2Cl2] Cl.H2O and [Rh(L)2(H2O)2] Cl3.H2O, where L= mannich base ligand. Based on spectroscopic analytical, coordination with metal ions involves the 'N' donor atom of mannich base

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Global Pharma Technology
Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Wed May 31 2017
Journal Name
Journal Of Engineering
Stabilization of Clay Soil Using Tyre Ash
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The planning, designing, construction of excavations and foundations in soft to very soft clay soils are always difficult. They are problematic soil that caused trouble for the structures built on them because of the low shear strength, high water content, and high compressibility. This work investigates the geotechnical behavior of soft clay by using tyre ash material burnt in air. The investigation contains the following tests: physical tests, chemical tests, consolidation test, Compaction tests, shear test, California Bearing Ratio test CBR, and model tests. These tests were done on soil samples prepared from soft clay soil; tyre ash was used in four percentages (2, 4, 6, and 8%). The results of the tests were; The soil samples which

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Publication Date
Mon Feb 13 2023
Journal Name
Aip Conference Proceedings
composition,depiction,antibacterial,antioxidant,and cytotoxicity activities studies of a new nano-sized binuclear metal(||) schiff base complexes
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composition,depiction,antibacterial,antioxidant,and cytotoxicity activities studies of a new nano-sized binuclear metal(||) schiff base complexes