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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 for all C-H bonds in both molecules are almost similar, 116-117 kcal/mol. The activation energy values for anthracene and phenanthreneare 149.75-161.27 and 161.24-163.00 kcal/mol, respectively.

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Publication Date
Sun Dec 03 2017
Journal Name
Journal Of Babylon University
Spectrophotometric Determination of Sulfamethoxazole in Pure and Pharmaceutical Preparations Based on Condensation Reaction Method
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A new, Simple, sensitive and accurate spectrophotometric methods have been developed for the determination of sulfamethoxazole (SMZ) drug in pure and dosage forms. This method based on the reaction of sulfamethoxazole (SMZ) with 1,2-napthoquinone-4-sulphonic acid (NQS) to form Nalkylamono naphthoquinone by replacement of the sulphonate group of the naphthoquinone sulphonic acid by an amino group. The colored chromogen shows absorption maximum at 460 nm. The optimum conditions of condensation reaction forms were investigated by (1) univariable method, by optimizing the effect of experimental variables (different bases, reagent concentration, borax concentration and reaction time), (2) central composite design (CCD) including the effect of

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
SiCi_xNxthin films preparation by TEA-Co2 Laser induced Vapor-phase reaction and study of the nature of chemical bonds and some their electrical and optical properties
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A pulsed (TEA-0O2) laser was used to dissociate molecules of silane ethylene (C2I-14) and ammonia (NH3) gases, through collision assisted multiple photon dissociation (MPD) to deposit(SiC i_xNx) thin films, where the X-values are 0, 0.13 and 0.33, on glass substrate at T,----648 K. deposition rate of (0.416-0.833) nm/pulse and thickness of (500-1000)nm .Fourier transform infrared spectrometry (FT-IR) was used to study the nature of the chemical bonds that exist in the films. Results revealed that these films contain complex networks of the atomic (Si, C, and N), other a quantity of atomic hydrogen and chemical bonds such as (Si-N, C-N, C-14 and N-H).Absorbance and Transmittance spectra in the wavelength range (400-1100) nm were used to stud

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Publication Date
Wed Mar 30 2022
Journal Name
Iraqi Journal Of Science
Matter Density Distributions and Reaction Cross Sections for 8Li and 22N Exotic Nuclei
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     The Harmonic Oscillator (HO) and Gaussian (GS) wave functions within the Binary Cluster Model (BCM) were employed to investigate neutron, proton and matter densities of the ground state as well as the elastic proton form factors of one neutron 8Li and 22N halo nuclei. The long tail is a property that is clearly shown in the neutron density. The existence of a long tail in the neutron densities of 8Li and 22N indicates that these nuclei have a neutron halo structure. Moreover, the matter rms radii and the reaction cross section  of these nuclei were calculated using the Glauber model.

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Publication Date
Thu May 28 2020
Journal Name
Iraqi Journal Of Science
Theoretical Investigation on Reaction Pathway, Biological Activity, Toxicity and NLO Properties of Diclofenac Drug and Its Ionic Carriers
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The present study included the use of the approximate semi-experimental method, the time-independent density function theory (unrestricted), the time-dependent density function theory, and Hartree-Fock method to calculate the reaction pathway of the anti-inflammatory drug diclofenac with its common ionic carriers (sodium and potassium). The basis sets used were STO-3G, 3-21G, 6-31G, and 6-311G. The drug was studied with two new proposed carrier ions (lithium and calcium) which were compared with common carriers. The calculations included the optimized geometrical structure and some physical properties such as standard heat of formation, dipole moment, total energies, and analytical spectra of IR, UV-VIS and 1H NMR. The biologi

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Publication Date
Mon Jun 17 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A kinetic Study of the Rate Reaction of Alkaline Phosphatase in Tuberculosis
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 Serum alkaline phosphatase activity has been investigated in three major types of tuberculosis (TB). These were Extra pulmonary primary, Acute miliary, and Primary tuberculosis. Activities were found elevated in these cases studied at basic PH and 37 C. The study concentrated an a comprehensive determination of the rate reaction kinetics of the enzyme reaction in both normal and TB sera. The pseudo first — order plot reflects both values of the first — order association constant (K I) and the half life time (t1/2) of the enzymatic reaction. The activation energy of the reaction (ES-complex formation) with Hill coefficient (n) were both estimated using Arrhenius and Hill plots respectively.

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Publication Date
Mon Jun 17 2019
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Study of Positive and Negative Parity States in 114Te nucleus by the Interacting Boson Model .IBM by Neural Network(Back propagation multi-layer neural network) .
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Positive and negative parity states for 114Te have been studied applying the vibration al limit U(5) of Interacting boson model (IBM- 1 ) . The present results have shown their good agreement with experimental data in addition to the determination of the spin/parity of new energy levels are not assigned experimentally as the levels 0+2 and 5+1 and the levels 3"1 and 5-1 . Then back propagation multiLayer neural network used for positive and negative parity states for 114Te and shown their membership to the Vibration limit U(5) the network implemented by MATLAB system.

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Publication Date
Tue Sep 15 2020
Journal Name
Al-academy
Forbidden Montage and the transition Technique in one-snapshot Movies 1917 Film- A model: محمد عبد الجبار كاظم-عذراء محمد حسن
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  Starting from the term (forbidden montage) initiated by the French critic (Andre Bazin) as a method of processing the movies that depend on (mise en scene) achieved by the action of the camera and its ability to photograph and employ the depth of the field, in addition to the possibility of free movement without interruption in the filming environment in order to avoid montage as much as possible (the montage that distorts focus and distracts attention and moves away from realism, which is the most important theoretical pillar of Bazin in photography). The pursuit was behind a cinema that depicts its topics in one integrated snapshot with all its details thus approximating reality without any interference of montage. Our study sta

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Publication Date
Tue Jan 21 2025
Journal Name
Journal Of Baghdad College Of Dentistry
An in vitro evaluation of shear bond strength of chemical and light-cured bonding materials with stainless steel, ceramic, and sapphire brackets
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Publication Date
Sun Aug 13 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of New Metal Complexes of -Aminonitriles Derived from P- Methoxybenzaldehyde with Aromatic Amines
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New metal complexes of some transition metal ions [Fe(III) , Co(II) , Ni(II) and Cu(II)] of two previously prepared ligands HLI=(P-methyl anilino)- P-methoxy phenyl acetonitrile and HLII =(P-methoxy anilino)-P- methoxy phenyl acetonitrile were synthesized. The two ligands were prepared by Strecker's procedure which included the reaction of Pmethoxybenzaldehyde with p-toluidine and P-anisidine respectively. The structures of the new metal complexes were characterized by atomic absorption , i.r and U.V.-visible spectra . Magnetic susceptibilities and conductivity measurements in DMF of metal complexes were also studied. These ligands coordinate as abidentate molecules through nitrogen atoms of amino group and nitrile group except the

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Publication Date
Mon Mar 13 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Spectrophotometric Determination of Paracetamol by Diazotization and Coupling Reaction with Anthranilic Acid
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This paper concerned with development of a spectrophotometric method for the determination of paracetamol, based on the diazotisation and coupling reaction with anthranilic acid in basic medium, to form an intense yellow coloured, water-soluble and stable azo-dye which shows a maximum absorption at 421nm. Beer’s law is obeyed over the concentration range of 1.0-10 µg/ml; with molar absorptivity of 2.1772×104 L.mol -1.cm-1 and Sandell’s sensitivity index 6.9446 µg.cm-2. The method has been applied successfully for the determination of paracetamol in pharmaceutical formulation. 

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