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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 Sep 01 2010
Journal Name
Al-khwarizmi Engineering Journal
Extraction of Monocyclic Aromatic Hydrocarbons From Petroleum Products Using Sulfolane as Industrial Solvent
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            Liquid – liquid equilibria data were measured at 293.15 K for the pseudo ternary system (sulfolane + alkanol) + octane + toluene. It is observed that the selectivity of pure sulfolane increases with cosolvent methanol but decreases with increasing the chain length of hydrocarbon in 1-alkanol. The nonrandom two liquid (NRTL) model, UNIQUAC model and UNIFAC model were used to correlate the experimental data and to predict the phase composition of the systems studied. The calculation based on NRTL model gave a good representation of the experimental tie-line data for all systems studied. The agreement between the correlated and the experimental results was very good

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Publication Date
Mon May 28 2018
Journal Name
Iraqi Journal Of Science
Theoretical Study of Nuclear Density Distributions and Elastic Electron Scattering Form Factors of Some Proton Halo Nuclei (17Ne and 8B)
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     Theoretical investigation of proton halo-nucleus (8B and 17Ne) has revealed that the valence protons are to be in pure (1p1/2)1 orbit for 8B and (1d3/2)2 orbit for 17Ne.  The nuclear matter density distributions, the elastic electron scattering form factors and (proton, charge, neutron and matter) root-mean square (rms) are studied for our tested nuclei, through an effective two-body density operator for point nucleon system folded with two-body full correlation operator's functions. The full correlation (FC's ) takes account of the effect for the strong short range repulsion (SRC's) and the strong tensor force (TC's) in

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Publication Date
Thu Apr 28 2022
Journal Name
Iraqi Journal Of Science
Elastic Form Factors and Proton Momentum Distributions for Some fp- Shell Nuclei Using the Coherent Density Fluctuation Model
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The ground state proton momentum distributions (PMD) and elastic charge form
factors for some odd 1f  2p shell nuclei, such as , , 59 63Co Cu and Cu 65 have been
studied using the Coherent Density Fluctuation Model and formulated by means of
the fluctuation function (weight function) ( ) .
2
f x The fluctuation function has been
connected to the charge density distribution of the nuclei and determined from the
theory and experiment result. The feature of the long-tail behavior at high
momentum region of the PMD has been calculated by both the theoretical and
experimental fluctuation functions. It is found that the inclusion of the quadrupole
form factors ( ) 2 F q C in all nuclei under study, which are de

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Publication Date
Wed Dec 30 2020
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Detection and isolation of flavonoid and aromatic acid from Cynara scolymus different parts cultivated in iraq
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The target of this study was to study the natural phytochemical components of the head (capsule) of Cynara scolymus cultivated in Iraq. The head (capsule) of plant was extracted by maceration in70% ethanol for 72 hours, and fractioned by hexane, chloroform and ethyl acetate. Preliminary qualitative phytochemical screening was performed on the ethyl acetate fraction for capsule was revealed the presence of flavonoid and aromatic acids. These were examined by (high -performance liquid chromatography) (HPLC diodarray), (high- performance thin-layer chromatography)(HPTLC).

Flavonoids were isolated by preparative layer chromatography and aromatic acid was isolated by preparative high-

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
Evaluated the level density for proton induced nuclear resonances in (P+48Ti) reaction using different models
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The experimental proton resonance data for the reaction P+48Ti have been used to calculate and evaluate the level density by employed the Gaussian Orthogonal Ensemble, GOE version of RMT, Constant Temperature, CT and Back Shifted Fermi Gas, BSFG models at certain spin-parity and at different proton energies. The results of GOE model are found in agreement with other, while the level density calculated using the BSFG Model showed less values with spin dependence more than parity, due the limitation in the parameters (level density parameter, a, Energy shift parameter, E1and spin cut off parameter, σc). Also, in the CT Model the level density results depend mainly on two parameters (T and ground state back shift energy, E0), which are app

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Crossref
Publication Date
Sun Oct 22 2023
Journal Name
Iraqi Journal Of Science
Determination of Some Aromatic Hydrocarbon in Water of Tigris River near Al-Dora refinery
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This study aims to assess the concentrations of some Poly Aromatic
Hydrocarbons in water, in order to monitor effectively and provide possible
recommendations to improve the water quality in the aquatic ecosystem of Tigris
River near Al-Dora refinery. Distribution and concentration of the sixteen polycyclic
aromatic hydrocarbons (PAHs) were studied in surface water. Solid-phase extraction
was used for water samples, and then analyzed by HPLC. Results showed that the
highest and the most dominant (PAH) was ancephthlnene (3-ring PAH), with
concentration of (40.33 ng/l), while the lowest concentration was for Indeno (1, 2, 3-
cd) pyrene (5-ring PAH), with (0.33 ng/l). The highest and the lowest mean
concentrations

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Publication Date
Wed Nov 02 2011
Journal Name
Journal Of Engineering
Implementation of Gypseous Soil-asphalt Stabilization Technique for Base Course Construction
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The aim of this research work is to study the effect of stabilizing gypseous soil, which covers vast areas in the middle, west and south parts of Iraq, using liquid asphalt on its strength properties to be used as a base course layer replacing the traditional materials of coarse aggregate and broken stones which are scarce at economical prices and hauling distances. Gypseous soil brought from Al-Ramadi City, west of Iraq, with gypsum content of 66.65%, medium curing cutback asphalt (MC-30), and hydrated lime are used in this study. The conducted tests on untreated and treated gypseous soil with different percentages of medium curing cutback asphalt (MC-30), water, and lime were: unconfined compression strength, and one dimensional confine

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
IMPLEMENTATION OF GYPSEOUS SOIL-ASPHALT STABILIZATION TECHNIQUE FOR BASE COURSE CONSTRUCTION
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The aim of this research work is to study the effect of stabilizing gypseous soil, which covers
vast areas in the middle, west and south parts of Iraq, using liquid asphalt on its strength properties
to be used as a base course layer replacing the traditional materials of coarse aggregate and broken
stones which are scarce at economical prices and hauling distances.
Gypseous soil brought from Al-Ramadi City, west of Iraq, with gypsum content of 66.65%,
medium curing cutback asphalt (MC-30), and hydrated lime are used in this study.
The conducted tests on untreated and treated gypseous soil with different percentages of medium
curing cutback asphalt (MC-30), water, and lime were: unconfined compression strength, and o

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Crossref (2)
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Publication Date
Sun May 12 2019
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Comparison of proton density MRI and T2-Weighted Fast Echo for The Detection of Cervical Spinal Cord Multiple Sclerosis Lesions
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Background: The prevalence of spinal cord lesions is high in multiple sclerosis particularly in the cervical cord, and their detection can assist in both the diagnosis and follow-up of the patients. For spinal multiple sclerosis, MRI is considered the first line investigation.

Objective: To evaluate the value of sagittal 1.5 Tesla proton density-fast spin echo (PD-FSE) MRI in the detecting and increasing conspicuity of multiple sclerosis lesions in cervical cord in comparison with sagittal T2 fast spin-echo (T2-FSE) MRI.

Patients and Methods: A cross sectional study carried out from 3rd of January 2017 to 1st of January 2018 in the MRI department of

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Crossref
Publication Date
Wed Apr 19 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Separation and Determination of Poly Aromatic Hydrocarbons in Vegetables Samples in Baghdad City Using HPLC Technique
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The Reversed  Phase High Performance Liquid  Chromatography (RP-HPLC) has been used for the separation of  Poly aromatic hydrocarbons(PAHs) by using column Reprosil 100 C 18 which  was found to be a suitable one for this purpose. The result showed that using mobile phase of (Acetonitrile-water) Reversed Phase HPLC , flow rate  of (1.2 ml/min) , column temperature (30CËš) and wave length of (254nm), give a complete separation with a good resolution . The total separation time was less than 20 min. The result of the study showed that the vegetables of Baghdad city were   polluted by poly aromatic hydrocarbons(PAHs) in different places where samples taken because of drainage  of the heavy water ,ind

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