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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
Mon Jan 01 2024
Journal Name
Rsc Advances
Rapid colorimetric sensing of chlorpromazine HCl antipsychotic through <i>in situ</i> growth of gold nanoparticles
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This assay rapidly detects chlorpromazine hydrochloride using its ability to reduce gold ions to form nanoparticles. Its low cost, resilience to interferences and short analysis time could facilitate environmental monitoring and biomedical analysis.

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Publication Date
Mon Jan 01 2024
Journal Name
Rsc Advances
Rapid colorimetric sensing of chlorpromazine HCl antipsychotic through <i>in situ</i> growth of gold nanoparticles
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This assay rapidly detects chlorpromazine hydrochloride using its ability to reduce gold ions to form nanoparticles. Its low cost, resilience to interferences and short analysis time could facilitate environmental monitoring and biomedical analysis.

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Crossref (4)
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Publication Date
Wed May 31 2017
Journal Name
Journal Of Engineering
Evaluating the Performance of High Modulus Asphalt Concrete Mixture for Base Course in Iraq
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In the 1980s, the French Administration Roads LCPC developed high modulus mixtures (EME) by using hard binder. This type of mixture presented good resistance to moisture damage and improved mechanical properties for asphalt mixtures including high modulus, good fatigue behaviour and excellent resistance to rutting. In Iraq, this type of mixture has not been used yet. The main objective of this research is to evaluate the performance of high modulus mixtures and comparing them with the conventional mixture, to achieve this objective, asphalt concrete mixes were prepared and then tested to evaluate their engineering properties which include moisture damage, resilient modulus, permanent deformation and fatigue characteristics. These pro

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Publication Date
Sat Jan 25 2025
Journal Name
Indonesian Journal Of Chemistry
Synthesis of CuO Nanoparticles from Copper(II) Schiff Base Complex: Evaluation via Thermal Decomposition
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Copper oxide (CuO) nanoparticles were synthesized through the thermal decomposition of a copper(II) Schiff-base complex. The complex was formed by reacting cupric acetate with a Schiff base in a 2:1 metal-to-ligand ratio. The Schiff base itself was synthesized via the condensation of benzidine and 2-hydroxybenzaldehyde in the presence of glacial acetic acid. This newly synthesized symmetric Schiff base served as the ligand for the Cu(II) metal ion complex. The ligand and its complex were characterized using several spectroscopic methods, including FTIR, UV-vis, 1H-NMR, 13C-NMR, CHNS, and AAS, along with TGA, molar conductivity and magnetic susceptibility measurements. The CuO nanoparticles were produced by thermally decomposing the

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Publication Date
Wed May 31 2017
Journal Name
Journal Of Engineering
Evaluating the Performance of High Modulus Asphalt Concrete Mixture for Base Course in Iraq
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In the 1980s, the French Administration Roads LCPC developed high modulus mixtures (EME) by using hard binder. This type of mixture presented good resistance to moisture damage and improved . mechanical properties for asphalt mixtures including high modulus, good fatigue behaviour and excellent resistance to rutting. In Iraq, this type of mixture has not been used yet. The main objective of this research is to evaluate the performance of high modulus mixtures and comparing them with the conventional mixture, to achieve this objective, asphalt concrete mixes were prepared and then tested to evaluate their engineering properties which include moisture damage, resilient modulus, permanent deformation and fatigue characteristics. These prope

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View Publication Preview PDF
Publication Date
Sat Jan 25 2025
Journal Name
Indonesian Journal Of Chemistry
Synthesis of CuO Nanoparticles from Copper(II) Schiff Base Complex: Evaluation via Thermal Decomposition
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Copper oxide (CuO) nanoparticles were synthesized through the thermal decomposition of a copper(II) Schiff-base complex. The complex was formed by reacting cupric acetate with a Schiff base in a 2:1 metal-to-ligand ratio. The Schiff base itself was synthesized via the condensation of benzidine and 2-hydroxybenzaldehyde in the presence of glacial acetic acid. This newly synthesized symmetric Schiff base served as the ligand for the Cu(II) metal ion complex. The ligand and its complex were characterized using several spectroscopic methods, including FTIR, UV-vis, 1H-NMR, 13C-NMR, CHNS, and AAS, along with TGA, molar conductivity and magnetic susceptibility measurements. The CuO nanoparticles were produced by thermally decomposing the

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Publication Date
Wed Mar 01 2023
Journal Name
Baghdad Science Journal
New Structures of Continuous Functions
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         Continuous functions are novel concepts in topology. Many topologists contributed to the theory of continuous functions in topology. The present authors continued the study on continuous functions by utilizing the concept of gpα-closed sets in topology and introduced the concepts of weakly, subweakly and almost continuous functions. Further, the properties of these functions are established.

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Publication Date
Mon Dec 20 2021
Journal Name
Baghdad Science Journal
Synthesizing, Structuring, and Characterizing Bioactivities of .Cr(III), La(III), and Ce(III) .Complexes with Nitrogen, Oxygen .and Sulpher donor bidentate Schiff base ligands
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Two Schiff bases, namely, 3-(benzylidene amino) -2-thioxo-6-methyl 2,5-dihydropyrimidine-4(3H)-one (LS])and 3-(benzylidene amino)-6-methyl pyrimidine 4(3H, 5H)-dione(LA)as chelating ligands), were used to prepare some complexes of Cr(III), La(III), and Ce(III)] ions. Standard physico-chemical procedures including metal analysis M%, element microanalysis (C.H.N.S) , magnetic susceptibility, conductometric measurements, FT-IR and UV-visible Spectra were used to identify Metal (III) complexes and  Schiff bases (LS) and (LA). According to findings, a [Cr(III) complex] showed six coordinated octahedral geometry, while [La(III), and Ce(III) complexes]were structured with coordination number seven.  Schiff's bases a

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Publication Date
Thu Jul 01 2021
Journal Name
Journal Of Pharmaceutical And Biomedical Analysis
An optoelectronic flow-through detectors for active ingredients determination in the pharmaceutical formulations
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An optoelectronic flow-through detector for active ingredients determination in pharmaceutical formulations is explained. Two consecutive compact photodetector’s devices operating according to light-emitting diodes-solar cells concept where the LEDs acting as a light source and solar cells for measuring the attenuated light of the incident light at 180˚ have been developed. The turbidimetric detector, fabricated of ten light-emitting diodes and five solar cells only, integrated with a glass flow cell has been easily adapted in flow injection analysis manifold system. For active ingredients determination, the developed detector was successfully utilized for the development and validation of an analytical method for warfarin determination

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Publication Date
Mon Apr 09 2018
Journal Name
Al-khwarizmi Engineering Journal
Creating Through Points in Linear Function with Parabolic Blends Path by Optimization Method
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The linear segment with parabolic blend (LSPB) trajectory deviates from the specified waypoints. It is restricted to that the acceleration must be sufficiently high. In this work, it is proposed to engage modified LSPB trajectory with particle swarm optimization (PSO) so as to create through points on the trajectory. The assumption of normal LSPB method that parabolic part is centered in time around waypoints is replaced by proposed coefficients for calculating the time duration of the linear part. These coefficients are functions of velocities between through points. The velocities are obtained by PSO so as to force the LSPB trajectory passing exactly through the specified path points. Also, relations for velocity correction and exact v

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