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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 Oct 18 2023
Journal Name
Ieee Access
A New Imputation Technique Based a Multi-Spike Neural Network to Handle Missing Data in the Internet of Things Network (IoT)
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Publication Date
Fri Feb 15 2019
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Synthesis, Spectroscopic, Characterization and Biological Activities of Schiff Base Ligand and Metal Complexes of Some Metal (II) Salts with Anthranilic Acid
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Schiff base N,N'-Bis-(4-dimethylamino-benzylidene)-benzene-1,4-diamine has been synthesized from 4-dimethylaminobenzenaldehyde and benzene-1,4-diamine. The structure of Schiff base was obtained by (C.H.N.) microanalysis, Mass, 1HNMR, FT-IR and UV-Vis spectral methods and thermal analysis. Metal mixed ligand complexes of some metal(II) salts with Schiff base ligand and anthranilic acid were prepared in the molar ratio (1:2:2), (Metal):(SBL)2:(Anthra)2, (SBL)= Schiff base ligand, (Anthra) =anthranilic acid and Metal= Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II). The thermal behaviour (TGA) of the complexes was studied. The prepared complexes identified by using mass, thermal analysis, FT.IR and UV-Vis spectrum methods, on otherwise flame

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Publication Date
Wed Sep 20 2023
Journal Name
Chalcogenide Letters
Calculation of the localized and extended energy states density for Ge60Se40-xTex alloy prepared by melting point method
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The DC electrical conductivity properties of Ge60Se40-xTex alloy with x = 0, 5, 10, 15 and 20). The samples were formed in the form of discs with the thickness of 0.25–0.30 cm and the diameter of 1.5 cm. Samples were pressed under a pressure of 6 tons per cm2 , using a ton hydraulic press. They were prepared after being pressed using a ton hydraulic press using a hydraulic press. Melting point technology use to preper the samples. Continuous electrical conductivity properties were recorded from room temperature to 475 K. Experimental data indicates that glass containing 15% Te has the highest electrical conductivity allowing maximum current through the sample compared to Lu with other samples. Therefore, it is found that the DC co

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Publication Date
Mon Feb 11 2019
Journal Name
Indian Journal Of Animal Research
Effect of energy to protein ratio using alternative feed ingredients on growth performance and nutrient digestibility in broilers
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Present study was conducted to evaluate the different levels of energy to protein ratios (EPR) using food waste and black soldier fly larvae meal (FWBSFL) on growth performance and nutrient digestibility of broilers. A total of 160 one-day old broiler chicks were divided randomly to four groups and each group had 8 replicates with 5 chicks per replicate. The control diet was formulated using conventional feed ingredients with EPR of 154 for the starter period and 167 for the finisher period. The other treatments were diets with normal, low, and high EPR (154,143, and 166 for the starter period; 167, 155, and 177 for the finisher period) using FWBSFL. Feed consumption and body weight gain as well as digestibility of crude protein, cr

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Publication Date
Sat Jul 22 2023
Journal Name
Journal Of Engineering
Effect of Transverse Base Width Restraint on the Cracking Behavior of Massive Concrete
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The effect of considering the third dimension in mass concrete members on its cracking behavior is investigated in this study. The investigation includes thermal and structural analyses of mass concrete structures. From thermal analysis, the actual temperature distribution throughout the mass concrete body was obtained due to the generation of heat as a result of cement hydration in
addition to the ambient circumstances. This was performed via solving the differential equations of heat conduction and convection using the finite element method. The finite element method was also implemented in the structural analysis adopting the concept of initial strain problem. Drying shrinkage volume changes were calculated using the procedure sug

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Publication Date
Mon Dec 03 2018
Journal Name
Journal Of Engineering
Studying the Effects of Different Polymers on Rheological Properties of Water Base Muds
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This research is focusing on finding more effective polymers that leads to enhance the rheological properties of Water Base Muds. The experiments are done for different types of mud for all substances which are Polyacrylamide, Xanthan gum, CMC (Carboxyl Methyl Cellulose). This study shows the effect of add polymer to red bentonite mud, effect of add polymer to Iraqi bentonite mud, the effect of add bentonite to polymer mud. The mud properties of Iraqi bentonite blank are enhanced after adding the polymers to the blank mix, CMC gives the highest value of plastic viscosity and Gel strength than others; X-anthan gives the highest value of yield point and gel strength than others. For the red bentonite mud, Polyacrylamide has the highes

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Publication Date
Fri Sep 01 2006
Journal Name
Journal Of Engineering
Effect of Transverse Base Width Restraint on the Cracking Behavior of Massive Concrete
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The effect of considering the third dimension in mass concrete members on its cracking behavior is investigated in this study. The investigation includes thermal and structural analyses of mass concrete structures. From thermal analysis, the actual temperature distribution throughout the mass concrete body was obtained due to the generation of heat as a result of cement hydration in addition to the ambient circumstances. This was performed via solving the differential equations of heat conduction and convection using the finite element method. The finite element method was also implemented in the structural analysis adopting the concept of initial strain problem. Drying shrinkage volume changes were calculated using the procedure suggested

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Publication Date
Mon Dec 03 2018
Journal Name
Journal Of Engineering
Studying the Effects of Different Polymers on Rheological Properties of Water Base Muds
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This research is focusing on finding more effective polymers that leads to enhance the rheological properties of Water Base Muds. The experiments are done for different types of mud for all substances which are Polyacrylamide, Xanthan gum, CMC (Carboxyl Methyl Cellulose). This study shows the effect of add polymer to red bentonite mud, effect of add polymer to Iraqi bentonite mud, the effect of add bentonite to polymer mud. The mud properties of Iraqi bentonite blank are enhanced after adding the polymers to the blank mix, CMC gives the highest value of plastic viscosity and Gel strength than others; X-anthan gives the highest value of yield point and gel strength than others. For the red bentonite mud, Polyacrylamide ha

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Publication Date
Sun Apr 08 2018
Journal Name
Al-khwarizmi Engineering Journal
Energy Consumption Analyzing in Single hop Transmission and Multi-hop Transmission for using Wireless Sensor Networks
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Wireless sensor networks (WSNs) are emerging in various application like military, area monitoring, health monitoring, industry monitoring and many more. The challenges of the successful WSN application are the energy consumption problem. since the small, portable batteries integrated into the sensor chips cannot be re-charged easily from an economical point of view. This work focusses on prolonging the network lifetime of WSNs by reducing and balancing energy consumption during routing process from hop number point of view. In this paper, performance simulation was done between two types of protocols LEACH that uses single hop path and MODLEACH that uses multi hop path by using Intel Care i3 CPU (2.13GHz) laptop with MATLAB (R2014a). Th

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Publication Date
Thu Sep 01 2022
Journal Name
Iraqi Journal Of Physics
Producing Hydrogen Energy Using Cr2O3-TNFs Nanocomposite with Animal (Chitosan) Extract via Ultrasonic and Hydrothermal Techniques
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In this study, an efficient photocatalyst for dissociation of water was prepared and studied. The chromium oxide (Cr2O3) with Titanium dioxide (TiO2) nanofibers (Cr2O3-TNFs) nanocomposite with (chitosan extract) were synthesized using ecologically friendly methods such as ultrasonic and hydrothermal techniques; such TiO2 exhibits nanofibers (TNFs) shape struct

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