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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
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
spectroscopic study of lewis bases coordinating to vanady
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formation constants for the conrdination of aniline pyridine dimethyl sulfoxide dimethyl formamide ethanol dimethylamine have been determined the cordination

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Publication Date
Fri Jan 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis, Spectroscopic, and Biological Activity Study for New Complexes of Some Metal Ions with Schiff Bases Derived From 2-Hydroxy Naphthaldehyde with 2-amine benzhydrazide
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This study describes the preparation of tetradentate Schiff base derived from the condensation of 2-Hydroxy naphthaldehyde with 2-amine benzhydrazide and the synthesis of new complexes series with a good yield.The prepared ligand was characterized using a microanalysis technique, UV-visible, FT-IR, nuclear magnetic resonance 1H-NMR, mass spectrometry, thermal gravimetric analysis TGA, and the addition of conductivity measurement and magnetic moment of complexes. The invitro antimicrobial activity of the prepared compounds was tested against  Gram-negative Klebsiella pneumonia, Gram-positive Staphylococcus aureu, and Candida albicans by the agar well diffusion method. The spectroscopy and measurement studies showed that the li

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Publication Date
Thu Sep 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
Non-Diatomic Diversity and Community Structure in Hoor-Al- Azime Marshes, Iran
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Abstract<p>This study was conducted to delineate diversity and species composition of non-diatoms planktonic algae in Hoor- Al- Azime marshes, Iran. The samples were collected from four sites at monthly basis from April 2011 to March 2012. A total 88 taxa were identified, out of which (40 taxa, 45.45%) belonging to Cyanophyta followed by Chlorophyta (29 taxa, 32.96%), Euglenophyta (18 taxa, 20.45%) and (1 taxa, 1.14%) of Dinophyta recorded. Comparing species richness (65 taxa, 34.76%) at Shat- Ali (St4) was the highest and the lowest (34 taxa, 18.18%) was observed at Rafi (St2). Species occurrence was associated with temperature where in summer (66 taxa) and (25 taxa) encountered winter. The phy</p> ... Show More
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Publication Date
Sun Oct 21 2018
Journal Name
Iraqi Journal Of Physics
Spectroscopic study the plasma parameters for Pb doped CuO prepared by pulse Nd:YAG laser deposition
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In this work, plasma parameters such as, the electron temperature )Te(, electron density ne, plasma frequency )fp(, Debye length )λD(
and Debye number )ND), have been studied using optical emission spectroscopy technique. The spectrum of plasma with different values of energy, Pb doped CuO at different percentage (X=0.6, 0.7, 0.8) were recorded. The spectroscopic study for these mixing under vacuum with pressure down to P=2.5×10-2 mbar. The results of electron temperature for X=0.6 range (1.072-1.166) eV, for X=0.7 the Te range (1.024-0.855) eV and X=0.8 the Te is (1.033-0.921) eV. Optical properties of CuO:Pb thin films were determined through the optical transmission method using ultraviolet visible spectrophotometer within the ra

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Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
Spectroscopic study the plasma parameters for SnO2 doped ZnO prepared by pulse Nd:YAG laser deposition
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 In this work, plasma parameters such as (electron temperature (Te), electron density (ne), plasma frequency (fp) and Debye length (λD)) were studied using spectral analysis techniques. The spectrum of the plasma was recorded with different energy values, SnO2 and ZnO anesthetized at a different ratio (X = 0.2, 0.4 and 0.6) were recorded. Spectral study of this mixing in the air. The results showed electron density and electron temperature increase in zinc oxide: tin oxide alloy targets. It was located  that  The intensity of the lines increases in different laser peak powers when the laser peak power increases and then decreases when the force continues to increase.

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Publication Date
Fri Apr 21 2023
Journal Name
Chemical Methodologies
Spectroscopic and Antimicrobial Studies of Some Metal Complexes of Furfural Schiff Base Derivative Ligand
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A new furfural Schiff base derivative ligand (L-FSB) named N-(4- Bromo-2-methylphenyl)-1-(furan-2-yl)methanimine, was synthesized from the condensation reaction of furfural (fur) with 4-Bromo-2- methylaniline (bma) in 1:1molar ratio. A new series of VO(II), Cr(III), Mn(II), Co(II), Ni(II), Cu(II), Zn(II), and Cd(II) metal complexes are synthesized according to the metal content analysis in an 2:1 ligand:metal ratio. The stereochemistry of the ligand complexes have been deduced by Fourier Transform-Infra Red (FT-IR), Atomic Adsorption (A.A), Ultra violate-Visible Spectra (UV-Vis Spectra), (Mass Spectra, Proton,13Carbon-Nuclear Magnetic Resonance) (1H-NMR,13CNMR) for ligand), magnetic susceptibility at 25oC and conductivity measurements. Fr

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Publication Date
Mon Apr 24 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Study for the Electron Drift Velocity in Sf6 Gas and Its Mixture with Nitrogen
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 Calculations and predication a theoretical formulas for the electron drift velocity in a gas medium are achieved to deduced the electron distribution function for different gas concentrations. The calculations are achieved by using the numerical solution for  Boltzmann transport equation in two term approximation, using the NOMAD  program for the drift velocity in a gas medium. It's necessary to note that the solution is essentially depending upon the elastic and inelastic collision cross section. In order to fixe a good accuracy for the using cross section it's necessary to calculate the electron distribution function and therefore study their behavior. Results about the electron drift velocity show that a decreasing pro

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Publication Date
Wed Jan 25 2023
Journal Name
Molecular Simulation
Engineering promising A-π-D type molecules for efficient organic-based material solar cells
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Within this work, to promote the efficiency of organic-based solar cells, a series of novel A-π-D type small molecules were scrutinised. The acceptors which we designed had a moiety of N, N-dimethylaniline as the donor and catechol moiety as the acceptor linked through various conjugated π-linkers. We performed DFT (B3LYP) as well as TD-DFT (CAM-B3LYP) computations using 6-31G (d,p) for scrutinising the impact of various π-linkers upon optoelectronic characteristics, stability, and rate of charge transport. In comparison with the reference molecule, various π-linkers led to a smaller HOMO–LUMO energy gap. Compared to the reference molecule, there was a considerable red shift in the molecules under study (A1–A4). Therefore, based on

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Spectral Study and Theoretical Treatment of Some Mixing Ligand Complexes of Quinaldic Acid and 1, 10-Phenathroline
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Metal complexes of Cu (II), Fe (III) and Mn (II) with Quinaldic acid (L1) and 1, 10-Phenathroline (L2) are synthesized and characterized by standaral physic- chemical procedures (element analysis, metal analysis, FTIR, Uv-Vis, magnetic moment and conductometeric measurements). On the base of these studies, mononuclear and six coordinated octahedral geometry and nonelectrolyte of these complexes have been proposed. The standard heat of formation (?Hºf) and binding energy (?Eb) for the free ligands and their complexes are calculated by using the PM3 method at 273K of Hyperchem.-8 program. The complexes are more stable than their ligands. Moreover, the electrostatic potential of free ligands are measured to investigate the reactive site of th

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Publication Date
Sat Nov 30 2019
Journal Name
Journal Of Engineering And Applied Sciences
Theoretical Estimation of Charge Transfer Rate at Some Nitrosyl Complexes
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The charge transfer at C23H17F8N8O2PRu, C44H30BF4N5O4Ru, C56H52CL5N5OOsP2 and C76H88F80N24O11P10Ru4 nitrosyl complexes are investigation and studies theoretically using the quantum consideration. Charge transfer behavior largely rely to the electric properties of nitrosyl complexes system whose depending on the main important parameters for the transmission rate constant such that: orientation transition energy, overlapping coupling coefficient, driving force energy, height barrier and Temperature T (K). Data results have been evaluated using a MATLAB program. Results show that rate of charge transfer increases due to increases the orientation transition energy.

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