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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
Fri Mar 01 2019
Journal Name
Studia Ubb Chemia,
EXCESS AND DEVIATIONS PROPERTIES FOR THE BINARY SOLVENT MIXTURES OF TETRAHYDROFURFURYL ALCOHOL WITH SOME AROMATIC HYDROCARBONS AT 298.15 K.
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In this work, excess properties (eg excess molar volume (VE), excess viscosity (ȠE), excess Gibbs free energy of activation of viscos flow (ΔG* E) and molar refraction changes (ΔnD) of binary solvent mixtures of tetrahydrofurfuryl alcohol (THFA) with aromatic hydrocarbons (benzene, toluene and p-xylene) have been calculated. This was achieved by determining the physical properties including density ρ, viscosity Ƞ and refraction index nD of liquid mixtures at 298.15 K. Results of the excess parameters and deviation functions for the binary solvent mixtures at 298.15 K have been discussed by molecular interactions that occur in these mixtures. Generally, parameters showed negative values and have been found to fit well to Redlich-Kister

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Publication Date
Thu Jun 30 2016
Journal Name
European Journal Of Chemistry
Reaction paths and transition states of the C-C and C-H bond cleavage in the aromatic anthracene and phenanthrene molecules
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The reaction paths of the C-C and C-H bond cleavage in the anthracene and phenanthrene aromatic molecules are studied by applying the ab-initio DFT method. It is found that the C-C bond cleavage proceeds via a singlet aromatic transition state, compelled through a disrotatoric ring opening reaction. A suprafacial H atom shift follows the transition state, leading to the formation of a methylene -CH2 and an acetylenic or allenic moiety. The calculated activation energies for anthracene range from 158.81-208.90 kcal/mol and the reaction energies from 96.106-156.976 kcal/mol. For phenanthrene, the energy values are 157.39-202.34 kcal/mol and 62.639-182.423 kcal/mol, respectively. For the C-H cleavage reactions, the calculated reaction energies

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Publication Date
Fri Jul 19 2024
Journal Name
Baghdad Science Journal
Study of the Relationship for Neutron and Proton Skin Thickness on the Neutron Equation of State for 18Ne-18O Pair Mirror Nuclei
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في إطار نموذج القشرة، تم اعتماد الدوال الموجية أحادية الجسيم لتقريب هاتري - فوك مع تفاعلات سكيرم  مثل Skxtb, Skxs25, , Sly4وBsk9 لحساب سمك القشرة النيوتروني، ونصف قطر المرآتي ونصف قطر الشحنة المرآتية ، لزوج النوى المرآتية 18Ne-18O. تم حساب الدوال الموجية باستخدام كود نموذج القشرة NuShellX@MSU. تتأثر القيم المحسوبة لجذر متوسط ​نصف القطر المربع بنوع التفاعلات المستخدمة. كما تم تحديد طاقة التناظر وانحدارها عند كثافة التشبع الن

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Publication Date
Fri Jul 19 2024
Journal Name
Baghdad Science Journal
Study of the Relationship for Neutron and Proton Skin Thickness on the Neutron Equation of State for 18Ne-18O Pair Mirror Nuclei
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Within the framework of the shell model, the single-particle wave functions of Hartree-Fock approximation adopted with Skyrme interactions like kxtb, Skxs25, Sly4 and Bsk9 to get the thickness of the neutron skin, the mirror radii and the charges mirror radii for 18Ne-18O pair mirror nucleus. The wave functions were calculated using the NuShellX@MSU shell model code. The computed values of root-mean-square-radii are inuenced by the type of interaction employed. The symmetry energy and its slope at nuclear saturation density and the mirror energy displacement were also determined. Comparisons between theoretical and experimental data were made and it was concluded that the data are well described in of this pair mirror nucleus

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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Engineering
Predicted Affinity Ratio between Asphalt Binder and Aggregate
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Affinity is a term used to describe the amount of the adhesion bond between asphalt binder and aggregate. Adhesion force may be used as indicator to the amount of energy or work required to breakdown the adhesive bond between asphalt binder and aggregate. In order to study affinity between asphalt binder and aggregate, a modified device is manufacture locally similar to Rolling Bottle Test (RBT) to Predicted the degree of affinity between asphalt binder and aggregate; taking into consideration mineral composition with physical properties of asphalt binder to measure required force to separate asphalt binder from aggregate surface. In this study, suggest new parameters to represent the stripping or affinity phenomena (aff

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Publication Date
Thu Dec 01 2022
Journal Name
Inorganic Chemistry Communications
Entrapment of polyethylene terephthalate derived carbon in Ca-alginate beads for solid phase extraction of polycyclic aromatic hydrocarbons from environmental water samples
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Publication Date
Fri Sep 05 2014
Journal Name
Engineering And Technology Journal
New Method to Increase the Ability of the Water for Dissolving Total Salts in Soil by Using the Magnetism
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Publication Date
Sat Oct 18 2025
Journal Name
Pattern Recognition And Artificial Intelligence
Utilizing Energy-Efficient Deep Learning Technique for Age Estimation Through a Hybrid Methodology
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This study employs evolutionary optimization and Artificial Intelligence algorithms to determine an individual’s age using a single-faced image as the basis for the identification process. Additionally, we used the WIKI dataset, widely considered the most comprehensive collection of facial images to date, including descriptions of age and gender attributes. However, estimating age from facial images is a recent topic of study, even though much research has been undertaken on establishing chronological age from facial photographs. Retrained artificial neural networks are used for classification after applying reprocessing and optimization techniques to achieve this goal. It is possible that the difficulty of determining age could be reduce

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Publication Date
Mon Jun 12 2017
Journal Name
Day 3 Wed, June 14, 2017
A New Practical Method for Predicting Equivalent Drainage Area of Well in Tight Gas Reservoirs
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Abstract<p>The tight gas is one of the main types of the unconventional gas. Typically the tight gas reservoirs consist of highly heterogeneous low permeability reservoir. The economic evaluation for the production from tight gas production is very challenging task because of prevailing uncertainties associated with key reservoir properties, such as porosity, permeability as well as drainage boundary. However one of the important parameters requiring in this economic evaluation is the equivalent drainage area of the well, which relates the actual volume of fluids (e.g gas) produced or withdrawn from the reservoir at a certain moment that changes with time. It is difficult to predict this equival</p> ... Show More
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Publication Date
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Evaluation of the Organic-Pollution Based on the Determination of some Polycyclic Aromatic Hydrocarbons(PAHs) in Tigris River Water in 2012 at Baghdad City , Iraq
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This study aims to predict the organic pollution produced from the presence of some polycyclic aromatic hydrocarbons (PAHs) and determination it's concentrations (µg/L , ppb) in Tigris river water by a collection twenty-seven water samples from a selected three stations with nine sampling sites and three depths of water (5 cm , 2 m and 4 m) each site for 4.6 km distance of a geographic studied area which is located between the ( Al-Senak and AL-Sarrafiah bridges ) at Baghdad city – Iraq on May, 2012. The geographic location was determined with a Global Positioning System (GPS) and Geographic Information System (GIS) software program. The concentrations of fourteen components (PAHs) were performed using the reverse phase

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