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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 May 31 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Spectral Studies for new Schiff base and its Binuclear Complexes with ZnII,CdII and HgII
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     A new ligand (H4L) and its complexes with ( ZnII, CdII and HgII) were prepared. This ligand was prepared in two steps. In the first step a solution of terephthaldehyde in methanol was reacted under reflux with 1,2-phenylenediamine to give an precursor compound which reacted in the second step with 2,4-dihydroxybenzaldehyde to give the ligand. The complexes were then synthesized by direct reaction of the corresponding metal chloride with the ligand. The ligand and complexes were characterized by spectroscopic methods FT-IR, UV-Vis, 1HNMR, and atomic absorption, chloride content, HPLC, mole-ratio determination. in addition to conductivity measurement. The data of these measurements suggest a distorted tetrahedral g

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Publication Date
Tue Sep 01 2020
Journal Name
Journal Of Engineering
Stabilization of Al-Rustamiya Waste Water Treatment Plant Sludge Using Lime
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A study was performed to evaluate heavy metals removal from sewage sludge using lime. The processes of stabilization using alkaline chemicals operating on a simple principle of raising pH to 12 or higher, with sufficient mixing and suitable contact time to ensure that immobilization can reduce heavy metals. A 0.157 m3 tank was designed to treat Al-Rustemeyia wastewater treatment plant sludge. Characteristics of raw sludge were examined through two parameters: pH and heavy metal analysis. Different lime doses of (0- 25) g CaO/100 g sludge were mixed manually with raw sludge in a rotating drum. The samples were analyzed two hours after mixing. pH and heavy metals results were compared with EPA and National Iraqi Stand

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Publication Date
Thu Jun 30 2022
Journal Name
International Journal Of Drug Delivery Technology
New Metal Complexes Derived from Heterocyclic Schiff-base Ligand; Preparation, Structural Investigation and Biological Activity
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The formation of a Schiff-base with N2O2 donor atoms derived from the hydrazine segment and its metal complexes are reported. The Schiff-base ligand; N’-((1R,2S,4R,5S,Z)-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene)furan-2-carbohydrazide (HL) was prepared from the reaction of furan-2-carbohydrazide with (1R, 2R, 4R, 5S)-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-one (M1) in ethanol medium. The reaction of the title ligand with selected metal ions Cr(III), Mn(II), Ni(II), Cu(II), Zn(II) and Cd(II) gave complexes with the general formula [M(L)Cl2], (where: M = Cr(III), Mn(II), Ni(II), Cu(II), Zn(II) and Cd(II)). Spectroscopic analyses Fourier transform infrared (FT-IR), Nuclear Magnetic Resonance (NMR) Carbon-13 nuclear magnetic res

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Publication Date
Mon Sep 25 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Spectroscopic and Theoretical Studies of Some New Transition Metal Complexes with Mixed ligands Schiff Base and Bipyridyl
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The complexes Shiff base  and  mixed ligands complexes of bipyridyl and Schiff base 1,5-dimethyl-4-(5-oxohexan-2-ylideneamino)-2-phenyl-1H-pyrazol-3(2H)-one (L) with Cr(III), Mn(II), Fe(II) and Co(II) were prepared. The compounds have been characterized by FT-IR, UV-Vis, mass and 1H and 13C-NMR spectra, magnetic moment, elemental microanalyses (C.H.N.), chloride containing, atomic absorption and molar conductance. The studies made are indicating towards octahedral geometry for these complexes. Hyper Chem-8 program has been used to prediction structural geometries of compounds in gas state, the heat of formation, binding energy, total energy and electronic energy and dipole moment at 298oK. The c

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Publication Date
Wed Mar 08 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Some New MixedLigand Complexes Containing Schiff Base and 3-Picoline with Some Metal Salts
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 Some metal ions (Mn+2, Co+2, Ni+2, Cu+2,Zn+2 and Cd+2) complexes of quodridentats Schiff base derived from (2-hydroxy benzaldehyde and 4,4'-methylenedianiline as primary ligand and 3-picoline (3-pic) secondary ligand  have been synthesized and characterized on the basis of their  1H ,13C-NMR, FT-IR, UV-Vis spectroscopy, conductivity measurements, elemental analysis, and magnetic moments, metal to ligands ratio in all complexes has been found to be (1:1:2) (M:Schiff base:3-pic), Schiff base behaves as neutral tetra dentate ligand with (N2,O2) system from the results obtained, the following general formula has suggested for the prepared complexes [M+2(2-mbd)(3-pic)2] and octahedral stereochemistry, Where M+2 = (Mn , Co , Ni

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Spectral Studies, and Theoretical Treatment of some New Metal Complexes with Tridentate Ligand (Schiff and Mannich Base)
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New metal ions complexes of tridentate ligand (1-((dicyclohexylamino) methyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrzol-4-ylimino) indolin-2-one) have been synthesized and characterized by chemical-physical analysis. The ligand acts as a tridentate for the complexation reaction with all metal ions. The new complexes, possessing the general formula [M(L)Cl]Cl where M=[Ni(II), Cu(II), Zn(II), Pd(II), Cd(II), Pt(IV) and Hg(II) ] ,show tetrahedral geometry. All complexes ,except Pd(II) complex which has a square planar geometry and Pt(IV) which show an octahedral geometry. The geometry of the prepared compounds has been proposed in another method theoretically by using one of the calculation molecular programs (Hype

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Publication Date
Tue Apr 18 2023
Journal Name
Corporate Reputation Review
The Absorptive Capacity of Knowledge as an Approach for Building Strategic Reliability in the Sponge Organizations/Small Organizations in Kirkuk Governorate as a Model
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Publication Date
Tue Jul 17 2018
Journal Name
Journal Of Global Pharma Technology
Preparation, Characterization and Biological Activity Studies of Some Metal Complexes with New Schiff Base for Trimethoprim Ligand
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A new ligand complexes have been synthesis from reaction of metal ions of MnII , CoII , NiII , CuII , ZnII , CdII and PdII with schiff base [(E)-1-((2-amino-5-(3, 4, 5-trimethoxybenzyl) pyrimidin-4-ylimino) methyl) naphthalen-2-ol [HL)]. The prepared [HL] was characterized by FT-IR, UV-Vis spectroscopy, 1H13CNMR spectra Mass spectra and melting point. The compounds were characterized by techniques UV-Vis and FT-IR spectral studies, micro analysis (C.H.N), determination of atomic absorption, chloride content, molar conductivity measurements, magnetic susceptibility and melting point. The ligand acts as a monobasic tridentate, coordinating through deprotonated phenolic O and azomethine N atoms. The compounds are neutral electrolytic in dimeth

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Publication Date
Fri Apr 02 2021
Journal Name
Review Of International Geographical Education
Energy Security and Energy Transition in Germany
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Energy is one of the components of the national security of countries and is of particular importance to the industrialized countries, including Germany. Energy policy includes many areas and has an impact on various sectors such as the environment, climate, agriculture and others. During the past few years, Germany has witnessed many transformations, the most important of which is the energy transition towards renewable energy, and it was strengthened in the strategy that was It was developed in 2010, which aims to achieve a long-term energy transformation, and sales of the German energy technology sector have evolved from 2010 to 2020, and this issue is related on the other hand to the concept of energy security and because of its strateg

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Publication Date
Fri Nov 24 2023
Journal Name
International Journal Of Statistics In Medical Research
A Novel Algorithm for Predicting Antimicrobial Resistance in Unequal Groups of Bacterial Isolates
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Choosing antimicrobials is a common dilemma when the expected rate of bacterial resistance is high. The observed resistance values in unequal groups of isolates tested for different antimicrobials can be misleading. This can affect the decision to recommend one antibiotic over the other. We analyzed recalled data with the statistical consideration of unequal sample groups. Data was collected concerning children suspected to have typhoid fever at Al Alwyia Pediatric Teaching Hospital in Baghdad, Iraq. The study period extended from September 2021 to September 2022. A novel algorithm was developed to compare the drug sensitivity among unequal numbers of Salmonella typhi (S. Typhi) isolates tested with different antibacterials.

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