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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 Oct 01 2020
Journal Name
Biochemical And Cellular Archives
QUANTITATIVE ANALYSIS OF SOME AROMATIC AMINO ACIDS BY SPECTROPHOTOMETRIC MATHEMATICAL DERIVATIZATION
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A simple UV spectrophotometric differential derivatization method was performed for the simultaneous quantification of three aromatic amino acids of tryptophan, the polar tyrosine and phenylalanine TRP, TYR and PHE respectively. The avoidance of the time and reagents consuming steps of sample preparation or analyze separation from its bulk of interferences made the approach environmentally benign, sustainable and green. The linear calibration curves of differential second derivative were built at the optimum wavelength for each analyze (218.9, 236.1 and 222.5 nm) for PHE, TRP and TYR respectively. Quantification for each analyze was in the concentration range of (1.0– 45, 0.1–20.0 and 1.0– 50.0 μg/ml) at replicates of (n=3) with a re

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Publication Date
Tue Mar 31 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of Aromatic Hydrocarbons from Lube Oil Using Different Co-Solvent
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An investigation was conducted effect of addition co- solvent on solvent extraction process for two types of a lubricating oil fraction (spindle) and (SAE-30) obtained from vacuum distillation unit of lube oil plant of Daura Refinery. In this study two types of co-solvents ( formamide and N-methyl, 2, pyrrolidone) were blended with furfural to extract aromatic hydrocarbons which are the undesirable materials in raw lubricating oil, in order to improve the viscosity index, viscosity and yield of produced lubricating oil. The studied operating condition are extraction temperature range from 70 to 110 °C for formamide and 80 to 120 °C for N-methyl, 2, pyrrolidone, solvent to oil ratio range from 1:1 to 2:1 (wt./wt.) for furfural with form

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Publication Date
Mon Sep 25 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Comparative Study for the Proton Electronic Stopping Power of Some Polymers by Using Mathematica, SRIM2013, PSTAR, LibdEdx, and Experimental Databases
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The available experimental data of proton electronic stopping power for Polyethylene, Mylar, Kapton and Polystyrene are compared with Mathematica, SRIM2013, PSTAR and libdEdx programs or databases.  The comparison involves sketching out both experimental and databases data for each polymer to discuss the agreement. Further, we use statistical means via standard deviation resulting from the mean normalized difference to describe the precise agreement among the databases and the experimental data. We found that there is not a specific one database can describe the experimental data for certain material at given proton energy.

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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Synthesis and Characterization of some new heterocyclic derivatives from aromatic carbonyl ‎compounds and carboxylic acids with Evaluation some of them for biological activity
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     In this research investigation, a total of eighteen diverse tetra- and penta-lateral cyclic compounds were synthesized. These included 1,3,4-thiadiazole, thiazolidin-4-one (via an alternative method), 1,2,4-triazole, carbothioamide, thiazole-4-one, azetidin-2-one, and oxazole. The synthesis procedure entailed a sequence of reactions. The thiazolidine-4-one 1 was obtained by reaction p-aminobenzoic acid with thiosemicarbazide, followed by treatment with p-tolualdehyde to produce Schiff base 2. Reaction Schiff base 2 with mercaptoacetic acid in dry benzene was carried out to produce thiazolidine-4-one 3. In another synthesis pathway, the esterification of p-nitro benzoic acid with ethanol in the presence of sulfuric acid was

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Publication Date
Wed Jun 26 2019
Journal Name
Iraqi Journal Of Science
Density Distributions and Elastic Electron Scattering Form Factors of Proton-rich 8B, 17F, 17Ne, 23Al and 27P Nuclei
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In this work, the nuclear density distributions, size radii and elastic electron scattering form factors are calculated for proton-rich 8B, 17F, 17Ne, 23Al and 27P nuclei using the radial wave functions of Woods-Saxon potential. The parameters of such potential for nuclei under study are generated so as to reproduce the experimentally available size radii and binding energies of the last nucleons on the Fermi surface.

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Publication Date
Thu Jun 01 2023
Journal Name
Baghdad Science Journal
Concentrations, Sources and Distribution of Polycyclic Aromatic Hydrocarbon (PAHs) Compounds in Basrah soils, Iraq
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  Anthropogenic activities cause soil pollution with different serious pollutants, such as polycyclic aromatic hydrocarbon (PAHs) compounds. This study assessed the contamination of PAHs in soil samples collected from 30 sites divided into eight groups (residential areas, oil areas, agricultural areas, roads, petrol stations, power plants, public parks and electrical generators) in Basrah city-Iraq during 2019-2020. The soil characteristics including (moisture, pH, EC and TOC) were measured. Results showed the following ranges (soil moisture (0.03-0.18%),pH (6.90-8.16), EC (2.48-104.80) mS/cm and TOC (9.90-20.50%)). Gas Chromatography (GC) was used to measure PAHs in extracted soil samples. The total PAH range (499.96 - 5864.86) ng/g dr

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Publication Date
Sun Dec 29 2019
Journal Name
Iraqi Journal Of Science
Distribution of Polycyclic Aromatic Hydrocarbons in Water and Sediments in the Euphrates River, Iraq
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The monitoring of lotic ecosystems is important for environmental health after war crisis. This study aimed to detect the fate of the sixteen polycyclic aromatic hydrocarbon compounds (PAHs) as priority pollutants in the water and sediment of Al-Hussainya River in Karbala Province. The results indicated that the concentrations in water samples ranged from 0.24–58.72 ηg.L-1 for each of the benzo(a) pyrene and benzo(g, h, i)perylene. The concentrations in sediment samples have been observed to be in a range of 0.36–119.06 μg.g-1 for naphthalene and benzo(g,h,i)perylene. Benzo(g,h,i)perylene recorded the highest concentrations in each of water and sediment samples as compared with the other compound

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Publication Date
Tue Mar 14 2023
Journal Name
Iraqi Journal Of Science
Biodegradation of Aromatic and Alkanes Compounds in Contamination Soils with Gasoline by Klebsiella pneumoniae
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This study investigated the potential of bacterial culture in bioremediation of gasoline pollutant soils. Klebsiella pneumoniae has shown a tremendous ability in bioremediation of gasoline. K.pneumoniae was isolated from three electrical generator pollutant soils with gasoline in different regions from Baghdad (Abu-Graib, Al-Khadra quarter and Al-Seleikh region. Bacteria was isolated and identified according to biochemical tests, with optimum temperature at 35°C and pH=5.
FTIR spectrum was tested the ability of the K.pneumoniae to biodegrade the gasoline according to the peak areas, which appeared and referred to degrade amino compounds at wave number 3000 cm-1 (2955.23, 2923.47) which refer to the C-H with amines compounds and decre

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
Study of the properties of Ru-isotopes using the proton-neutron interacting boson model (IBM-2)
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The proton-neutron interacting boson model (IBM-2) has been used to make a schematic study of the Ruthenium ( ) isotopes of mass region around with and . For each isotope of the values of the IBM-2 Hamiltonian parameters, which yield an acceptable results for excitation energies in comparison with those of experimental data, have been determined. Fixed values of the effective charges ( ) and of the proton and neutron g factors ( and ) have been chosen for all isotopes under study. The calculated electric quadrupole moments of state, transitions, the magnetic dipole moments transitions and mixing ratios are in reasonable agreement with the experimental data.

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Publication Date
Sun Oct 22 2023
Journal Name
Iraqi Journal Of Science
Environmental Assessment of Polycyclic Aromatic Hydrocarbon Concentrations in Atmospheric Air at Daura Refinery
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Polycyclic aromatic hydrocarbons (PAHs) were measured in aerosol from air samples, which collected for the period from April 2012 to February 2013, in Baghdad city, at Daura Refinery. Aerosol samples were collected on cellulose fiber filters for 1.5 h in each site for the morning and evening time. These aerosol samples undergone soxhlet extraction.
After the extraction, 49 samples were analyzed by GC-MS in order to determin 16 PAH compounds. The parameters temperature, relative humidity and wind speed were measured during the measurement period. The PAH concentrations were different for location inside and outside Daura refinery. Naphthalene was the most abundant PAH detected in all points at the site sampling for all seasons. There i

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