doi:10.21123/bsj.2023.7428

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Publication Date

Sat Oct 28 2023

Journal Name

Baghdad Science Journal

Volume

20

Issue Number

5(Suppl.)

DOI

10.21123/bsj.2023.7428

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Quantum Theory of Atom in Molecules Investigation Trinuclear Ruthenium: DFT Approach

Ru cluster

Aim

DFT

Laplacian

Delocalization

Manal Abed

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The topological indices of the "[(µ3-2, 5-dioxyocyclohexylidene)-bis ((2-hydrido)-nonacarbonyltriruthenium]” were studied within the quantum theory of atoms in the molecule (QTAIM), clusters are
analyzed using the density functional theory (DFT). The estimated topological variables accord with prior
descriptions of comparable transition metal complexes. The Quantum Theory of Atom, in molecules
investigation of the bridging core component, Ru3H2, revealed critical binding points (chemical bonding)
between Ru (1) and Ru (2) and Ru (3). Consequently, delocalization index for this non-bonding interaction
was calculated in the core of Ru3H2, the interaction is of the (5centre–5electron) class.

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Publication Date

Sat Jun 03 2023

Journal Name

Iraqi Journal Of Science

Effect Effect Effect Effect Effect Effect Effect of Thickness on Some Physical PropertiesThickness on Some Physical PropertiesThickness on Some Physical PropertiesThickness on Some Physical PropertiesThickness on Some Physical Properties Thickness on Some

Fe2O3 thin films

PLD

XRD

AFM

Absorption Spectra

Haidar Jwad

Muthafar

Hussein

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The effect of thickness variation on some physical properties of hematite α-Fe2O3 thin films was investigated. An Fe2O3 bulk in the form of pellet was prepared by cold pressing of Fe2O3 powder with subsequent sintering at 800 . Thin films with various thicknesses were obtained on glass substrates by pulsed laser deposition technique. The films properties were characterized by XRD, and FT-IR. The deposited iron oxide thin films showed a single hematite phase with polycrystalline rhombohedral crystal structure .The thickness of films were estimated by using spectrometer to be (185-232) nm. Using Debye Scherrerś formula, the average grain size for the samples was found to be (18-32) nm. Atomic force microscopy indicated that the films had

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Publication Date

Wed Jul 01 2020

Journal Name

International Journal Of Pharmaceutical Research

Synthesis and identification of some new N-substituted quinazoline-4-one, thiazine-4-one and tetrazoline rings incorporating N-ethyl-2-(benzylthio)benzimidazole acetate and study their application as anti-oxidant agent

Halah,

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(2)

(1)

Publication Date

Sat Sep 23 2017

Journal Name

Ibn Al-haitham Journal For Pure And Applied Sciences

Synthesis and Characterization of New ligand ' ((2-{1..,[(2-hyd_roxy;..benzyli_dene)-hydrazono]- ethyl} benzen_e-l, 3, s--moll and ItComplexes WÂ·itll. (Mn.(11 Fe(n), Cd<11J, a-nd Hg(n).) Tons

A .T.

M.

1\1.

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In :the _pr sent _paper we report ths. ynthesis Â·of a new li:ga!!d..

[f4LJ [{'2 {1-'[(2-hydâ€¢:0xy-.ben:zy1i.denÂ·e)..,bxcJrazanci}:etby-l }benzerieÂ

J,5 t;rtiol .aad its complexes Â·w-ith '('Mlif(1 J Fev 1 ), ed(J'l), and. :f.::I:g 01>-)

The ligand \VS preP..ated rin tWo steps' â€¢ fp I t}Je nrst stea -soJutiQil Qf

-saUcyla[deeyeq. ip methatt:oJ . re3ctcd lU1der reflux

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Publication Date

Sat Sep 01 2018

Journal Name

Polyhedron

Novel dichloro (bis {2-[1-(4-methylphenyl)-1H-1, 2, 3-triazol-4-yl-κN3] pyridine-κN}) metal (II) coordination compounds of seven transition metals (Mn, Fe, Co, Ni, Cu, Zn and Cd)

The 1

3-dipolar cycloaddition “click” reaction between an azide and an alkyne to give a 1

2

3-triazole was reported by Huisgen in 1961 [1]. In 2002 the Copper(I)-catalyzed Azide-Alkyne Cycloaddition (CuAAC) to prepare a 1

2

3-triazole was reported [2]

[3]. The existence of relatively basic nitrogen atoms in the 1

2

3-triazole rings

and the possibility of introducing additional donor groups in the substituents (Fig. 1)

made the CuAAC “click” reaction an attractive method to prepare differently substituted 1

2

3-triazoles. These compounds have been used as ligands to coordinate to various metal ions that display a range of applications such as in electrochemical and photochemical studies

in supramolecular chemistry

magnetism

metal-ion sensing and catalysis [4]. The reasons for the success of the “click” reaction

is that it is easy to carry out and is widely applicable. It is not affected by a variety of functional groups

and can be carried out with a variety of Cu(I) catalysts and solvents

including aqueous conditions. The Cu(I) catalysts overcome the high activation energy barrier of the non-catalyzed Huisgen reaction by changing the mechanism of the reaction. A large variety of copper catalysts can be used for the CuAAC reaction

on condition that the maximum concentration of Cu(I) species is generated during the reaction. The pre-catalyst can be a Cu(II) salt (usually CuSO4) together with a reducing agent (often sodium ascorbate) or a Cu(I) compound in the presence of a base or amine ligand and a reducing agent to prevent oxidation to Cu(II). Some strong oxidising cupric salts or complexes such as Cu(OAc)2 also work. The solvent is very flexible from organic to aqueous

with the most commonly used combination water + an alcohol (t-BuOH

MeOH or EtOH). The key role of the solvent or solvent mixture is to solubilize the substrates and Cu(I) catalyst in order to ensure rapid reactions. Such aqueous conditions are very useful for biochemical conjugations

as well as for organic syntheses. We recently reported on the synthesis of a series of differently substituted 1

2

3-triazole chromophores

the substituted 2-(1-phenyl-1H-1

2

3-triazol-4-yl)pyridine ligands [5]

see Fig. 2 middle

with substituents R = H (L1)

CH3 (L2)

OCH3 (L3)

COOH

F

Cl

CN

CF3

O(CH2)3CH3 and N(CH3)2. These versatile ligands were found to coordinate to various first row transition metals

such as manganese

cobalt and nickel [6]. Here we extend the series to include more first row transition metal(II) coordination compounds

iron

copper and zinc

as well as a second row transition metal(II) coordination compound

cadmium

containing the 2-(1-(4-methyl-phenyl)-1H-1

2

3-triazol-1-yl)pyridine chromophore (Fig. 2 right with R = CH3). This series of seven novel coordination compounds is the first series of pyridyl-triazole based transition metal coordination compounds where seven different transition metals are coordinated to the same 1

2

3-triazole chromophore

namely 2-(1-(4-methyl-phenyl)-1H-1

2

3-triazol-1-yl)pyridine.

Kinaan M

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Publication Date

Wed May 01 2024

Journal Name

Journal Of Physics: Conference Series

Analyze the Structure and Electrical Properties of PbBr2 Ca1.9Sb0.1Cu3O8+ δ Superconducting Gamma Irradiation

Radiation

Gamma

Zero critical temperature

properties of Superconducting and XRD

Rafah

Hind

Marwah

Kareem. A.

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The purpose of the current work was to evaluate the effect of Radiation of Gamma on the superconducting characteristics of the compound PbBr2Ca1.9Sb0.1Cu3O8+δ utilizing a 137Cs source at doses of 10, 15, and 20MRad. Solid state reaction technology was used to prepare the samples. Before and after irradiation, X-ray diffraction (XRD) and superconductor properties were examined. Results indicated that the tetragonal structure of our chemical corresponds to the Pb-1223 phase with an increase in the ratio c/a as a result of gamma irradiation. (Tc (onset) ) and on set temperature Tc (offset)) were also dropping from 113 to the 85.6 K and 129.5 to 97 K, respectively, for a transition temperatu

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Publication Date

Sat Dec 26 2020

Journal Name

International Journal Of Pharmaceutical Research

Complexes of Co(II), Cu(II), Ni(II), Pt(II) And Pd(II) with N 3 O-Chelating Ligand Incorporating Azo and Schiff Base Moieties: Synthesis, Spectroscopic, Thermal Decomposition, Theoretical Studies, and thermodynamic parameters

Alwan W.

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Publication Date

Sat Sep 23 2017

Journal Name

Ibn Al-haitham Journal For Pure And Applied Sciences

Synthesis and Charact'erizatio.n of new Schiff base ligand [(2-{1-[(2 hydraxyÂ benzylidene)-hydrazono]-ethyl} benzene-I, 3, 5--triol.] and it's CQmp.lexes. with Co en\ Ni . (U),, cÂ·u(U)' and Â· zn(II).

A.Â·

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The eaction of 2 4 .6-trihydroxyactophenonemonohydra1e with

l hydr.azine monohydrate was realized tiÂ·nder reflu.(( in methanol and i:l.

Jew drops of glacial acetic acid we.re added to give lhe'(int rmediate)

2-(1hydr pno-ctbyt)-benzcne-Â·1.3.5-r:Qql, which reacted wittl

saEcy.laldehyde. jn methm)ql to gjy;e 'a new :tyRe CNzOi) Ligand (H:flL]

f(2-{1-[(2-=bydroxy-bertzylideÂ·ne)-bydrazqoo,J-eÂ·thy.1}bcnzeÂ·neJ ;3Â·,5

of

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Publication Date

Thu Mar 25 2021

Journal Name

International Journal Of Drug Delivery Technology

Synthesis, Structural Study, and Biological Activity Evaluation of VO(II), Mn(II), Co(II), Ni(II), Cu(II), Zn(II), Cd(II), and Hg(II) Complexes with New Schiff Base Ligand Derived from Pyrazine

bushra

Wurood

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New Schiff base [3-(3-acetylthioureido)pyrazine-2-carboxylic acid][L] has been prepared through 2 stages, the chloro acetyl chloride has been reacting with the ammonium thiocyanate in the initial phase for producing precursor [A], after that [A] has been reacting with the 3-amino pyrazine-2-carboxilic acid to provide a novel bidentate ligand [L], such ligand [L] has been reacting with certain metal ions in the Mn(II), VO(II), Ni(II), Co(II), Zn(II), Cu(II), Hg(II), and Cd(II) for providing series of new metal complexes regarding general molecular formula [M(L)2XY], in which; VO(II); X=SO4,Y=0, Co(II), Mn(II), Cu(II), Ni(II), Cd(II), Zn(II), and Hg(II); Y=Cl, X=Cl. Also, all the compounds were characterized through spectroscopic techniques [

Publication Date

Mon Jul 01 2013

Journal Name

Iraqi Journal Of Agricultural Sciences مجلة العلوم الزراعية العراقية

EFFECT OF HARROW TYPE AND DRILL SEEDER'S SPEEDS AND DEPTHS ON SOME MACHINERY UNIT TECHNICAL, ECONOMICAL AND ENERGY REQUIREMENT INDICATORS تأثير نوع المنعمة وسٌرع وأعماق البذار في بعض المؤشرات الفنية والأقتصادية ومتطلبات القدرة للوحدة الميكنية

K. M.

L. A. Z.

F. F. M.

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Publication Date

Sun Mar 01 2015

Journal Name

Baghdad Science Journal

Preparation and Spectral Characterization of New Azo Imidazole Ligand 2-[(2`-Cyano Phenyl) Azo]-4,5-Diphenyl Imidazole and its Complexes with Co(II), Ni(II), Cu(II), Zn(II), Cd(II) and Hg (II) Ions

Spectral

Characterization

Imidazole Ligand .

Waleed A.

Abid Allah M.

Tamara A.

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The preparation and spectral characterization of complexes for Co(II), Ni(II), Cu(II), Cd(II), Zn(II) and Hg(II) ions with new organic heterocyclic azo imidazole dye as ligand 2-[(2`-cyano phenyl) azo ]-4,5-diphenyl imidazole ) (2-CyBAI) were prepared by reacting a dizonium salt solution of 2-cyano aniline with 4,5-diphenyl imidazole in alkaline ethanolic solution .These complexes were characterized spectroscopically by infrared and electronic spectra along with elemental analysis‚ molar conductance and magnetic susceptibility measurements. The data show that the ligand behaves a bidantate and coordinates to the metal ion via nitrogen atom of azo and with imidazole N3 atom. Octahedral environment is suggested for all metal complex

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