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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
Thu Jan 21 2021
Journal Name
Iop Conf. Series: Materials Science And Engineering
Synthesis, spectroscopic study, biological activity and dyeing application of curcumin - Schiff base with various metal ions complexes
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A tetradentate (N2O2) Schiff base (H2Ldfm) was successfully synthesized via condensation of curcumin / diferuloylmethane (dfm) and L-leucine amino acid (HL). There were three different methods that used for synthesizing H2Ldfm; (refluxing, grading, and fusion). Ten different metal complexes were also successfully synthesized by combination of the Schiff base (H2Ldfm) and 1,10-phenanthroline (phen) ligand to form a hexadentate (N4O2) mixed ligands (Ldfm , phen) with ten different metal salts (M) where{ M= Al(III), Mn(II), Fe(III), Co(II), Ni(II), Cu(II), Ag(I), Cd(II), Hg(II), and Pb(II)}. The molar ratio of reactants was (1:1:1) (M: H2Ldfm : phen). The new Schiff base and its new complexes were characterized by different physicochemical tec

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Publication Date
Thu Apr 28 2022
Journal Name
Iraqi Journal Of Science
Synthesis, Spectroscopic and Antibacterial Activity Study of N-[2(2-phenyl hydrazinyl) phenyl]Benzothiazol-2-Amine Complexes
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The new ligand N-[2-(2-Phenyl hydrazinyl)Phenyl]benzothiazol-2-amine (L) was prepared from the reaction of orthoaminohydrazo benzene with 2-mercaptobenzothiazole in mole ratio (1:1). It was characterized by elemental analysis (CHN), 1H, 13C-NMR, IR and UV-Vis. The complexes of the bivalent ions Co(II), Ni(II), Cu(II), Cd(II), Hg(II) and Pb(II) have been prepared and characterized. The structural feature were established by elemental analysis (CHN), IR, UV-Vis spectra, conductivity measurements, atomic absorption and magnetic susceptibility. All complexes have been showed octahedral geometry except Cu(II) complex showed square planer. Dissociation degree, stability constant and molar absorptivity (l. mol-1. cm-1) were calculated for all c

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Publication Date
Mon Jan 30 2023
Journal Name
Iraqi Journal Of Science
Study the Effect of Oxygen on Coronene Electronic and Spectroscopic Properties via the Density Functional Theory (DFT)
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    The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and density of bonds in addition to spectroscopic properties like IR spectra, Raman spectra, force constant and reduced masses as a function of frequency) of coronene C24 and reduced graphene oxide C24OX , where x=1-5, were studied.. The  methodology employed was  Density Functional Theory (DFT) with Hybrid function B3LYP and 6-311G** basis sets. The energy gap was calculated for C24 to be 3.5 eV and for C24Ox was from 0.89 to 1.6862 eV  for x=1-5 ,respectively.   These energy gaps values are comparable to the measured gap of Graphene (1-2.2 eV). The spectroscopic properties were  compared with experimental measurements, specificall

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Spectral Studies, and Theoretical Treatment of some New Metal Complexes with Tridentate Ligand (Schiff and Mannich Base)
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New metal ions complexes of tridentate ligand (1-((dicyclohexylamino) methyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrzol-4-ylimino) indolin-2-one) have been synthesized and characterized by chemical-physical analysis. The ligand acts as a tridentate for the complexation reaction with all metal ions. The new complexes, possessing the general formula [M(L)Cl]Cl where M=[Ni(II), Cu(II), Zn(II), Pd(II), Cd(II), Pt(IV) and Hg(II) ] ,show tetrahedral geometry. All complexes ,except Pd(II) complex which has a square planar geometry and Pt(IV) which show an octahedral geometry. The geometry of the prepared compounds has been proposed in another method theoretically by using one of the calculation molecular programs (Hype

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Publication Date
Sat Jan 20 2024
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Guanine Metal Complexes: Spectroscopic Studies, Dying Performance and as Indicator
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Azo dyes are the most common and widely used dyes, accounting for more than half of each year's dyes. In this work, a complete description of a new innovative series of compounds with the elements [Ag (I), Zn (II)] generated from the guanine azo dye ligand (GAB) 8-[1-(3-carboxy) azo] guanine has been studied. The structural formula was studied using several physicochemical analyses and spectroscopic techniques (FT-IR spectra, UV-Vis). The FTIR spectrum of the ligand (GAB) was compared to the spectra of the metal ion complexes formed to determine its identity. Chelating caused some changes in the spectra of the complexes to appear to demonstrate that they could be linked to the ligand. The complexes have a tetrahedral geometry shape, the

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Publication Date
Fri Feb 15 2019
Journal Name
Research Journal Of Pharmaceutical, Biological And Chemical Sciences
Synthesis, Spectroscopic, Characterization and Biological Activities of Schiff Base Ligand and Metal Complexes of Some Metal (II) Salts with Anthranilic Acid
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Schiff base N,N'-Bis-(4-dimethylamino-benzylidene)-benzene-1,4-diamine has been synthesized from 4-dimethylaminobenzenaldehyde and benzene-1,4-diamine. The structure of Schiff base was obtained by (C.H.N.) microanalysis, Mass, 1HNMR, FT-IR and UV-Vis spectral methods and thermal analysis. Metal mixed ligand complexes of some metal(II) salts with Schiff base ligand and anthranilic acid were prepared in the molar ratio (1:2:2), (Metal):(SBL)2:(Anthra)2, (SBL)= Schiff base ligand, (Anthra) =anthranilic acid and Metal= Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg(II). The thermal behaviour (TGA) of the complexes was studied. The prepared complexes identified by using mass, thermal analysis, FT.IR and UV-Vis spectrum methods, on otherwise flame

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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Synthesis and Spectroscopic Studies of some Divalent Metall Ion Complexes of 3-(4-hydroxyphenyl)-2-(3-(4-nitrobenzoyl) thioureido) propanoic acid
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Publication Date
Mon May 01 2017
Journal Name
Baghdad Science Journal
Synthesis and Spectroscopic Studies of some Divalent Metall Ion Complexes of 3-(4-hydroxyphenyl)-2-(3-(4-nitrobenzoyl) thioureido) propanoic acid
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3-(4-hydroxyphenyl)-2-(3-(4-nitrobenzoyl) thioureido) propanoic acid (HNP) a new ligand was synthesized by reaction of Tyrosine with (4-Nitrobenzoyl isothiocyanate) by using acetone as a solvent. The prepared ligand (HNP) has been characterized by elemental analysis (CHNS), infrared (FT-IR), electronic spectral (Ultraviolet visible) and(1H,13C-Nuclear Magnetic Resonance) spectra. Some Divalent metal ion complexes of (HNP) were prepared and spectroscopic studies by Fourier transform infrared (FTIR), electronic spectral(UV-Vis), molar conductance, magnetic susceptibility and atomic absorption. The results measured showed the formula of six prepared complexes were [M (HNP)2] (M+2 = Manganese, Cobalt, Nickel, Znic, Cadmium and Mercury),from the

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Publication Date
Thu Apr 27 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Theoretical Calculations For Sputtering Yield of Nickel Surface Hitted By Xenon Plasma Ions
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Extended calculations for sputtering yield through bombed Nickel – target by Xenon ions plasma are accomplished. The calculations include changing the input parameters: the energy of xenon ions plasma, the hit target angle of nickel target, thickness of the nickel target layer, and the slight change in the surface binding energy of Nickel. The program TRIM is used to accomplish these calculations. The results show that the sputtering yields directly dependent on these parameters. The change in angles of incidence plasma ions and energy leads to a significant change in the sputtering yields. On the other hand, the sputtering yields ore highly affected by changing target width and surface binding energy at fixed ion parameters.

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Publication Date
Mon Jul 10 2023
Journal Name
Journal Of Engineering
Theoretical Evaluation of Solar Assisted Desiccant Cooling System for a Small Meeting-Hall
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The performance of a solar assisted desiccant cooling system for a meeting-hall located in the College of Engineering/University of Baghdad was evaluated theoretically. The system was composed of four components; a solar air heater, a desiccant dehumidifier, a heat exchanger and an evaporative cooler. A computer simulation was developed by using MATLAB to assess the effect of various design and operating conditions on the performance of the system and its components. The actual weather data on recommended days were used to assess the load variation and the system performance during those days. The radiant time series method (RTS) was used to evaluate the hourly variation of the cooling load. Four operation modes were employed for perform

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