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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
Sun Dec 09 2018
Journal Name
Baghdad Science Journal
Enhancement of the Tensile and the Compression Properties for Heat- Cured Acrylic Resin Denture Base Materials
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This work aims to investigate the tensile and compression strengths of heat- cured acrylic resin denture base material by adding styrene-butadiene (S- B) to polymethyl methacrylate (PMMA). The most well- known issue in prosthodontic practice is fracture of a denture base. All samples were a blend of (90%, 80%) PMMA and (10%, 20%) S- B powder melted in Oxolane (Tetra hydro furan). These samples were chopped down into specimens of dimensions 100x10x2.5mm to carry out the requirements of tensile tests. The compression strength test specimens were shaped into a cylinder with dimensions of 12.7mm in diameter and 20mm in length. The experimental results show a significant increase in both tensile and compression strengths when compared to cont

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Publication Date
Fri Dec 01 2023
Journal Name
Russian Journal Of General Chemistry
Preparation, Characterization, and Biological Activity of Mixed Schiff Base Ligand Complexes with Amino Acid L-Proline
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Publication Date
Wed Dec 30 2015
Journal Name
College Of Islamic Sciences
The base does no harm And their impact on the employment contracts of Iraqi private universities
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One of the rules concerning the control of civil transactions is the rule of no harm and harm, which was enacted by our Holy Prophet Muhammad (peace be upon him and his family). Scholars singled it out by research and investigation, and classified by non-scientists independent messages, showing the status of al-Qaeda in terms of its perception, meaning, branches and results, and the importance of this rule in the payment of damage and compensation for it has been provided by the Iraqi legislator generous within the provisions of Iraqi law in all its branches of public and private, as applied The judiciary Iraq The provisions of this rule have been issued and numerous decisions have been made to compensate for the damage and to give to ev

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Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Modern Physics
Direct Optical Energy Gap in Amorphous Silicon Quantum Dots
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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
Potential Energy Expectation Value for Lithium Excited State (1s2s3s)
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The purpose of the present work is to calculate the expectation value of potential energy for different spin states (??? ? ???,??? ? ???) and compared it with spin states (??? , ??? ) for lithium excited state (1s2s3s) and Li- like ions (Be+,B+2) using Hartree-Fock wave function by partitioning techanique .The result of inter particle expectation value shows linear behaviour with atomic number and for each atom and ion the shows the trend ??? < ??? < ??? < ???

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Publication Date
Thu Jul 01 2021
Journal Name
Journal Of Engineering
Carbon Nanoparticles Synthesis By Different Nd:Yag Laser Pulse Energy
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One of the most important techniques for preparing nanoparticle material is Pulsed Laser Ablation in Liquid technique (PLAL). Carbon nanoparticles were prepared using PLAL, and the carbon target was immersed in Ultrapure water (UPW) then irradiated with Q-switched Nd:YAG laser (1064 nm) and six ns pulse duration. In this process, an Nd:YAG laser beam was focused near the carbon surface. Nanoparticles synthesized using laser irradiation were studied by observing the effects of varying incident laser pulse intensities (250, 500, 750, 1000) mJ on the particle size (20.52, 36.97, 48.72, and 61.53) nm, respectively. In addition, nanoparticles were characterized by means of the Atomic Force Microscopy (AFM) test, pH easurement

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Publication Date
Fri Oct 01 2010
Journal Name
Iraqi Journal Of Physics
Collective C2 transitions in 32S with higher – energy configurations
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Collective C2 transitions in 32S are discussed for higher
energy configurations by comparing the calculations of transition
strength B(CJ  )with the experimental data. These configurations
are taken into account through a microscopic theory including
excitations from the core orbits and the model space orbits with nħω
excitations.
Excitations up to n=10 are considered. However n=6 seems to
be large enough for a sufficient convergence. The calculations
include the lowest seven 2+0 states of 32S.

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Publication Date
Sun Dec 06 2015
Journal Name
Baghdad Science Journal
Energy Calculation for Excited Lithium Atom in Position Space
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The energy expectation values for Li and Li-like ions ( , and ) have been calculated and examined within the ground state and the excited state in position space. The partitioning technique of Hartree-Fock (H-F) has been used for existing wave functions.

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Publication Date
Fri Sep 15 2023
Journal Name
Al-academy
Employing digital marketing through communication in promoting the commercial product
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In recent years, the means of communication have achieved a great generality that made them occupy, in a short time, the first ranks among the most widely used social networks in the world, due to the many services and advantages offered by this network to its users. It has led to a leap in the field of visual communication, especially since it relies mainly on the image Its dimensions make it a means of communication and transfer of ideas and meanings between the peoples of the world, and it also allows the inclusion of digital advertising content using multimedia with a degree of professionalism in other social networks, which allowed the various segments of society the opportunity to invest this network in their businesses of differen

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Publication Date
Thu Jan 02 2014
Journal Name
Sino Us
“Actual Experience”: Correcting Misconceptions Through Analyzing Harriet Wilson’s Our Nig
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African-American writers during the 19th century wrote in the shadow of the prominent romance, sentimental, and domestic fiction. Harriet Wilson’s Our Nig (1859) reflects an “alternative social character”, for the female protagonist suffers racism in the free North, because she is a mulatto child. Through depicting the life of free blacks, who supposedly lives a better life than Southern slaves, Wilson exposes how she has actually lived and sensed life in antebellum America. According to Raymond Williams (2011), there are two kinds of literary writings. The first represents the general tendency of the age, and he calls it “dominant social character”; representing the majority content of both the public writing and speaking. But, a

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