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Calculation of Stabilization Energy of Tetrahedrane with its Nitrogen Substituted Derivatives by DFT Method and Driving an Empirical Relation Connect it with Charge Functions of the Molecule
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In this work the strain energy of tetrahedrane and its nitrogen substituted molecules were calculated by isodesmic reaction method according to DFT quantum chemical fashion, the used basis set was 6-31G/B3-LYP, in addition all structures were optimized by RM1 semi-empirical method. From the obtained data we estimate an empirical equation connect between strain energy of the molecule with charge functions represented by dipole moment of the molecule plus accumulated charge density involved within the tetrahedron frame plus the number of nitrogen atoms. The results indicate the charge spreading factors by polarization and processes are the most important factors in decreasing the strain energy.

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Publication Date
Wed Feb 20 2019
Journal Name
Iraqi Journal Of Physics
The solar eclipse and its relation with higree months
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The solar eclipse occurs at short time before the crescent birth moment when the moon near any one of moon orbit nodes It is important to determine the synchronic month which is used to find Higree date. The 'rules' of eclipses are: 

Y= ± 0.997  of Earth radius , the solar eclipse is central and 0.997 < |Y| < 1.026 the umbra cone touch the surface of the Earth, where Y is the least distance from the axis of the moon's shadow to the center of the Earth in units of the equatorial radius of the Earth.

A new model have been designed, depend on the horizontal coordinates of the sun, moon, the distances Earth-Moon (rm), Earth-sun (rs) and |Y| to determine the date and times of total solar eclipse and the geogra

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Publication Date
Wed Jun 20 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis, Characterization and Antimicrobial Evaluation with DFT Study of New Two-Amino-4-(4-Chlorophenyl) Thiazole Derivatives
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2-amino-4-(4-chloro phenyl)-1,3-thiazole (1) was synthesized by refluxing thiourea with para-chloro phenacyl bromide in absolute methanol. The condensation of amine compound (1)  with phenylisothiocyanate in the presence of pyridine will  produce 1-(4-(4-chlorophenyl)thiazol-2-yl)-3-phenylthiourea(2), which is  upon treatment with 2,4 dinitrophenyl hydrazine by conventional method, afforded 1- ( 4 - ( 4 – chlorophenyl ) thiazol – 2 – yl ) – 3 - phenylhydrazonamide,N' - ( 2 , 4 -dinitrophenyl) ,(3).The characterization of the titled compounds were performed utilizing FTIR spectroscopy, 1HNMR and CHNS elemental analysis, and by me

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Publication Date
Fri Jan 26 2024
Journal Name
Iraqi Journal Of Science
Physical–Spectroscopic Study of Charge-Transfer Complexes of Some Purine Derivatives with (π) and (σ) Electron Acceptors
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Charge-transfer (CT) complexes of adenine (Ade.), guanine (Gua.), xanthine (Xan.), and inosine (Ino.) as electron donors with 2,3-dichloro-5,6-dicyano-1,4-benzoquinone (DDQ), 2,3,5,6-tetrabromo-1,4-benzoquinone (Bromanil)(BA) as π – electron acceptors and iodine (Iod.) as σ – electron acceptor were studied and their electronic spectra recorded .In each case one (CT) band was observed and recorded. These spectroscopic investigations made in ethanol solvent at (20°C) temperature. The values of equilibrium constant (KCT), change in standard free energy (ΔG°), molar extinction coefficient (εCT(, absorption band energy (hνCT) of CT complexes and the association energy of the CT complexes-excited state (W) were calculated and studie

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Publication Date
Mon Sep 03 2018
Journal Name
Al-academy
Educational Novelty And Its Relation With Visual Thinking With The Students Of Artistic Education Department
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The two objectives of the current research are :-

  1. Uncover the views and opinions of the students of Artistic Education Department about the relation between educational novelty and its relation with visual . 
  2. Identifying the capabilities of the students of artistic education department .

            The society of the research is the  fourth class students of artistic education department -  College of Fine Arts  ( 83 students from both sexes ) .  It was chosen ( 60 ) students sample of  from both sexes by the researcher in order to conduct test upon them .The researcher has adopted descr

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Publication Date
Wed Mar 15 2023
Journal Name
Al-academy
The Abilities Musical level and its relation with the forgiveness
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This study aimed to recognize the Abilities Musical level and its relation with the for positive thinking, The present study relied on the analytical correlational descriptive approach The study population consisted of 167 female students who participated in musical activities, among the students of Maysaloon Elementary School for Girls affiliated to the Directorate of Education for the Bani Ubaid Brigade in Irbid Governorate. While the sample of this study consisted of (65) female students; , from level: intermediate .

The correlative analytic descriptive method was used, Was applied to the study sample Seachor tests of musical capabilities (the abbreviated image), which was codified by the Arabic (Sadiq (2001), the scale of posi

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Publication Date
Wed Feb 08 2023
Journal Name
Iraqi Journal Of Science
Calculation of Full Energy Peak Efficiency for HPGe Detector Using Monte Carlo Method
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This research presents results on the full energy peak efficiency of a high purity germanium (HPGe) detector from point source as a function of photon energy and source-detector distance. The directions of photons emitted from the source and the photon path lengths in the detector were determined by Monte Carlo technique. A major advantage of this technique is the short computation time compared to the experiments. Another advantage is the flexibility for inputting detector-related parameters (such as source–detector distance, detector radius, length and attenuation coefficient) into the algorithm developed, thus making it an easy and flexible method to apply to other detector systems and configurations. It has been designed and writte

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Publication Date
Tue Jan 01 2019
Journal Name
Aip Conference Proceedings
Theoretical calculation for sputtering yield of beryllium copper alloy bombarded by Argon, nitrogen and oxygen ions
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Publication Date
Fri Jan 26 2024
Journal Name
Iraqi Journal Of Science
Studying of Frequencies, Normal Modes of Vibration and Electronic Charge Densities of 5Radialene molecule
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PM3 and DFT (6-311G/ B3LYP) level calculations were carried out for the 5Radialene molecule, which is exhibit D5h symmetry. The obtained equilibrium geometry was applied for the calculation of all 3N−6 vibration frequencies, and for the analysis of its normal coordinates and symmetry species, in addition to some physical properties such as heat of formation, total energy, dipole moment and energy difference of HOMO and LUMO levels (ΔELUMO-HOMO), using Gaussian-03 program. The so calculated frequencies according to DFT (6-311G/ B3LYP) fall in the ranges;
CH2 str. (3016-3098 cm-1), C=C str. (1662-1709cm-1), ring (C-C str.) (1268-1464 cm-1). δCH2 (890-1317cm-1), (δCCC) (562-631cm-1), γCH2 (738-946cm-1) and γring (γCCC) (

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Publication Date
Wed Feb 20 2019
Journal Name
Iraqi Journal Of Physics
Calculation the optical energy band gap of LR115 SSNTD irradiated by α particle
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The effect of α-particle irradiation on the optical absorption in nuclear track detectors (LR115) has been studied. These detectors have been irradiated with different doses. The optical absorption has been measured using the ultraviolet-visible (UV-1100) spectroscopy, that irradiation results in shifting the peaks of the optical absorption. The values of Urbach energy have been calculated from the position of steady-state optical band gap energy, for a standard sample which was unirradiated with indirect influence, has been found 1.9 eV  whereas its value after irradiation 1.98 eV. In case of the direct influence, it is found to be, respectively, before irradiation 1.98 eV and after irradiation 2.05 eV. From these results, we can

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Publication Date
Thu Oct 25 2018
Journal Name
Al-nahrain Journal Of Science
Synthesis of some New 3-Substituted Heterocyclic Compounds Containing Bridgehead Nitrogen from 2-Amino Pyridine with Study Their Biological Activity
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