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jih-1450
Theoretical Spectroscopic Study for Some Diatomic Molecules
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      In this work, four electronic states ( ,   , and   ) of some diatomic molecules (InF and InCl) was studied by TD-DFT with energy represented by the exchange-correlation energy. The SAOP/ATZP model was applied here to determine all parameters (re, Be, De, , , Te , and were determined to creation reliable values for electron spectroscopy. Also, another set of this calculation has been used represented by two theoretical models: ATZP and et-QZ3P-xD model. Therefore these theoretical models for (   and   , and   ) of the molecules have been compared with many values, theoretical and experimental values,  and appear convergence in values with simple error %. Our results showed that the TD-DFT with basis set in the present work is important for the estimation of spectroscopic parameters and constants for our molecules and the ATZP model is very close to et-QZ3P-xD model in all electronic states for InF and InCl molecules except some of the constants such as (Be).

 

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Publication Date
Fri Dec 29 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Spectroscopic Study of Some 1,3,4-0xadiazole, 1,3,4- Thiadiazole and 1,2,4- Triazole Derivatives
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Compounds   [II   - [51  namely  2,5-(N,N'-diphenyldiamino)  -1,3,4- oxadiazole  [I],  2,5-(N,N'- diphenyl  diamino)  -1.3,4- thiadia:zole (2] ,4-

phenyl   Â·3-(N-phenyl   amino)-5-hydroxy-1,2,4-  triazolc  [31 ,3,5-(N,N'­

diphenyl diamino)-1 ,2,4- triazolc r4) and 4-phenyl  -5-(N-phenyl arnino)-

3-  th io l -1 ,2.4· triazole  [5) are prepared  and  studied.  Their  electronic

spectra in different  pH media and in dilferent  solvents were studied. The lR spectrum of compounds [3) and [5] showed  that these compounds are present in keto

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Publication Date
Sun Jun 01 2008
Journal Name
Baghdad Science Journal
Study of Spectral and thermal properties of Selenium Diatomic Halides by Semi-empirical Treatment
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The spectroscopic properties, potential energy curve, dipole moments, total charge density, Electrostatic potential as well as the thermodynamic properties of selenium diatomic halides have been studied using code Mopac.7.21 and hyperchem, semi-empirical molecular orbital of MNDO-method (modified neglected of differential overlap) of parameterization PM3 involving quantum mechanical semi-empirical Hamiltonian. The relevant molecular parameters like interatomic distance, bond angle, dihedral angle and net charge were also calculated.

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Publication Date
Sun Jan 13 2019
Journal Name
Iraqi Journal Of Physics
Spectroscopic study for plasma parameters in co-sputtering system
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In this work the parameters of plasma (electron temperature Te,
electron density ne, electron velocity and ion velocity) have been
studied by using the spectrometer that collect the spectrum of
plasma. Two cathodes were used (Si:Si) P-type and deposited on
glass. In this research argon gas has been used at various values of
pressures (0.5, 0.4, 0.3, and 0.2 torr) with constant deposition time
4 hrs. The results of electron temperature were (31596.19, 31099.77,
26020.14 and 25372.64) kelvin, and electron density (7.60*1016,
8.16*1016, 6.82*1016 and 7.11*1016) m-3. Optical properties of Si
were determined through the optical transmission method using
ultraviolet visible spectrophotometer with in the range
(

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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Biological Evaluation and Theoretical Study of Bi-dentate Ligand for Amoxicillin Derivative with Some Metal Ions
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               In this paper, the complexes of Shiff base of Methyl -6-[2-(diphenylmethylene)amino)-2-(4-hydroxyphenyl)acetamido]-2,2-dimethyl-5-oxo-1-thia-4-azabicyclo[3.2.0]heptane-3-carboxylate (L) with Cobalt(II), Nickel(II), Cupper(II) and Zinc(II) have been prepared. The compounds have been characterized by different means such as FT-IR, UV-Vis, magnetic moment, elemental microanalyses (C.H.N), atomic absorption, and molar conductance. It is obvious when looking at the spectral study that the overall complexes obtained as monomeric structure as well as the metals center moieties are two-coordinated with octahedral geometry excepting Co complexes that existed as a tetrahedral geometry. Hyper Chem-8.0.7

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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
A Theoretical Study of the Docking of Medicines with some Proteins
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A set of ten drug compounds containing an amino group in the structure were determined theoretically. The parameters were entered into a model to forecast the optimal values of practical (log P) medicinal molecules. The drugs were evaluated theoretically using different types of calculations which are AM1, PM3, and Hartree Fock at the basis set (HF/STO-3G). The Physico-chemical data like (entropy, total energy, Gibbs Free Energy,…etc were computed and played an important role in the predictions of the practical lipophilicity values. Besides, Eigenvalues named HOMO and LUMO were determined. Linearity was shown when correlated between the experimental data with the evaluated physical properties. The statistical analysis was used to analy

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Publication Date
Fri Dec 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Plant-derived Molecules for the Treatment of Tuberculosis: A Review
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Synthetic anti-TB drugs are being used to treat tuberculosis (TB) as they are effective, however, they are accompanied by many side effects. The disease has remained largely uncured till date. The use of plant extracts or phytochemicals along with the anti-TB drugs is a very attractive strategy to make the treatment more effective as phytochemicals have no side-effects, are much less toxic than synthetic anti-TB drugs, are safe to use and most importantly, do not produce resistant strains as opposed to synthetic anti-TB drugs. Approximately 420,000 plant species have been identified globally and among them only a few have been explored for their therapeutic potential. Traditional medicine in different parts of the world has employed crud

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Study of some electronic and spectroscopic properties of ZnO nanostructers by density functional theory
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Publication Date
Tue Jan 02 2018
Journal Name
Journal Of Educational And Psychological Researches
Suicide (theoretical study)
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Statistics indicate criminal in most countries of the world that the suicide rate continues to increase, as it prevalence manufacturing and complexity of life and the intensification of conflicts and escalating problems of rising suicide rates. And suicide is death intentional, that is, the intentional act that leads to ending the life of the individual and self-on purpose. The current research aims to identify the suicide in terms of its causes and its factors and come up with recommendations for the prevention of suicide. Because suicide is a life-threatening problem has tried several theories of interpretation and stand on its grounds. Considering the theories of psychoanalysis (Freud) that suicide is the result of the individ

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Publication Date
Thu Apr 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Brief Review: Some Interesting Methods of Synthesis Chromene Derivatives as Bioactive Molecules
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Chromene is considered a fused pyran ring with a benzene ring, which is found in many plants and is part of many important compounds such as anthocyanidins, anthocyanins, catechins, and flavanones. These compounds are included under the headings "flavonoids" and "isoflavonoids." These compounds are well known as bioactive molecules with wide medicinal uses. According to these pharmacokinetic characteristics, many researchers are giving more attention to this type of compound and its derivatives. Many chromene derivatives have been synthesized to study their biological effects for the treatment of many diseases. Furthermore, the researcher displayed wide interest in finding new methods for synthesizing chromene derivatives. These met

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Publication Date
Thu Apr 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
A Brief Review: Some Interesting Methods of Synthesis Chromene Derivatives as Bioactive Molecules
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Chromene is considered a fused pyran ring with a benzene ring, which is found in many plants and is part of many important compounds such as anthocyanidins, anthocyanins, catechins, and flavanones. These compounds are included under the headings "flavonoids" and "iso-flavonoids." These compounds are well known as bioactive molecules with wide medicinal uses. According to these pharmacokinetic characteristics, many researchers are giving more attention to this type of compound and its derivatives. Many chromene derivatives have been synthesized to study their biological effects for the treatment of many diseases. Furthermore, the researcher displayed wide interest in finding new methods for synthesizing chromene derivatives. These methods

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