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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 Jun 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Flow Injection Spectrophotometric Technique for Determining of Genistein in Pure and Supplements Formulations Through Diazotization Coupling Reaction
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Genistein (GEN) is The major isoflavone found in soybeans, has a number of cardiovascular health benefits, Postmenopausal syndrome and osteoporosis. A direct flow injection analysis method for estimation of (GEN) in pure and supplements formulation . This system is based on diazotization coupling reactions between procaine penciline (PR) and genistein in basic medium, they formed yellow dyes have maximum absorption at 416 nm. Calibration curve were constructed over different GEN concentrations, linearity for GEN was 10-100 µg.mL-1 and detection limits of 1.51 ?g/mL. In the FIA technique, all analytical factors were analyzed and optimized. The established method was successfully used to determine GEN in the formulations of its supplement

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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
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 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
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
Thu Jul 01 2004
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
THE HAEMOPROTEIDS OF THE AVIAN FAMILY SCOLOPACIDAE IN IRAQ WITH DESCRIPTION OF A NEW SPECIES
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Three scolopacids out of 150 are found infected with Haemoproteus scolopaci Galli-
Valerio 1929 and H. tringae n. sp. A detailed description of the new taxon is presented along
with a comparison of the diagnostic measurements between the two species.

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Publication Date
Sun May 10 2020
Journal Name
Baghdad Science Journal
Characterization and Biological Activity of Some New Derivatives Derived from Sulfamethoxazole Compound: new derivatives from sulfamethoxazole drug.
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 A new series of Sulfamethoxazole derivatives was prepared and examined for antifibrinolytic and antimicrobial activities. Sulfamethoxazole derivatives bear heterocyclic moieties such as 1,3,4-thiadiazine {3},  pyrazolidine-3,5-diol {4} 6-hydroxy-1,3,4-thiadiazinane-2-thione {5} and [(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-4-yl)diazenyl] {8}. Their structures were elucidated by spectral methods (FT-IR, H1-NMR). Physical properties are also determined for all compound derivatives.  Recently prepared compounds were tested for their antimicrobial activity in the laboratory. Each screened compound showed good tendency to moderate antimicrobial activity.

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Publication Date
Sun Jun 01 2025
Journal Name
Irish Journal Of Medical Science (1971 -)
Enhanced diagnostic accuracy of type 1 diabetes mellitus through the combined use of serum β-catenin and HbA1c
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Publication Date
Wed Jul 01 2020
Journal Name
Journal Of Physics: Conference Series
“Impress of rotation and an inclined MHD on waveform motion of the non-Newtonian fluid through porous canal”
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Abstract<p>Waveform flow of non-Newtonian fluid through a porous medium of the non-symmetric sloping canal under the effect of rotation and magnetic force, which has applied by the inclined way, have studied analytically and computed numerically. Slip boundary conditions on velocity distribution and stream function are used. We have taken the influence of heat and mass transfer in the consideration in our study. We carried out the mathematical model by using the presumption of low Reynolds number and small wave number. The resulting equations of motion, which are representing by the velocity profile and stream function distribution, solved by using the method of a domain decomposition analysis a</p> ... Show More
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