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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
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Preparation of New Complexes
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This paper deals with the preparation and investigation studies of a number of new complexes of Cu(II) , Zn(II) , Hg(II) , Ag(I) , Pt(IV) and Pb(II).The complexes were formed by the reaction of the mentioned metal ions with the ligand which is derived from oxadiazole (OXB), 2- (2-butyl) thio-5- phenyl – 1,3,4 – oxadiazole in the mole ratio (1:1) , (1:2) and (1:3) (metal to ligand ).The result complexes having general formulae :M(OXB)Cl2] [M(OXB)X2]H2O [ M= Cu(II) , Zn(II) M= Hg(II) , Pb(II) [M(OXB)2 X2] X= Cl– M = Cu (II), Zn (II), Hg (II), Pb (II) X= Cl–, NO3-, CH3COO- [Pt(OXB)3]Cl4 [Ag(OXB)]NO32-(2-??????? ) ???? -5- ???

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Publication Date
Thu Jun 03 2021
Journal Name
021 8th International Conference On Computing For Sustainable Global Development (indiacom)
Tilting-rotors Quadcopters: A New Dynamics Modelling and Simulation based on the Newton-Euler Method with Lead Compensator Control
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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 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
Wed Jun 01 2022
Journal Name
Analytical Methods In Environmental Chemistry Journal
Design a continuous microfluidic flow cell for turbidimetric-flow injection technology: A new approach for routine analysis of active pharmaceutical formulations
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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
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
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
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
Solutions and Recent Challenges Related to Energy in Wireless Body Area Networks with Integrated Technologies: Applications and Perspectives
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          In this paper, we have investigated some of the most recent energy efficient routing protocols for wireless body area networks. This technology has seen advancements in recent times where wireless sensors are injected in the human body to sense and measure body parameters like temperature, heartbeat and glucose level. These tiny wireless sensors gather body data information and send it over a wireless network to the base station. The data measurements are examined by the doctor or   physician and the suitable cure is suggested. The whole communication is done through routing protocols in a network environment. Routing protocol consumes energy while helping non-stop communic

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