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

Manal Abed Mohammed

doi:10.21123/bsj.2023.7428

Details

Publication Date

Sat Oct 28 2023

Journal Name

Baghdad Science Journal

Volume

20

Issue Number

5(Suppl.)

DOI

10.21123/bsj.2023.7428

Choose Citation Style

Statistics

View publication

12

Statistics

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

Ru cluster

Aim

DFT

Laplacian

Delocalization

Manal Abed Mohammed

...Show More Authors

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.

View Publication Preview PDF

Quick Preview PDF

Publication Date

Fri Oct 24 2014

Journal Name

Journal Of Chemical And Pharmaceutical Research

Synthesis, characterization and antimicrobial activities of [Fe(II), Co(II), Ni(II),Cu(II) and Zn(II)] mixed ligand complexes schiff base derived from amoxicillin drug and 4-(dimethylamino)benzaldehyde with nicotinamide

Taghreed

...Show More Authors

New Schiff base ligand (E)-6-(2-(4-(dimethylamino)benzylideneamino)-2-(4-hydroxyphenyl)acetamido)-3,3- dimethyl-7-oxo-4-thia-1- azabicyclo[3.2.0]heptane-2-carboxylic acid = (HL) was synthesized via condensation of Amoxicillin and 4(dimethylamino)benzaldehyde in methanol. Figure -1 Polydentate mixed ligand complexes were obtained from 1:1:2 molar ratio reactions with metal ions and HL, 2NA on reaction with MCl2 .nH2O salt yields complexes corresponding to the formulas [M(L)(NA)2Cl],where M=Fe(II),Co(II),Ni(II),Cu(II),and Zn(II), A=nicotinamide .

Preview PDF

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.

...Show More Authors

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

View Publication Preview PDF

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

...Show More Authors

Preview PDF

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.

...Show More Authors

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

...Show More Authors

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.

...Show More Authors

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.

...Show More Authors

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

View Publication Preview PDF

(1)

Publication Date

Fri Aug 01 2025

Journal Name

المستودع الرقمي للاطاريح

نجاح منظمات الاعمال على وفق التوجه الريادي لتكنولوجيا المعلومات بحث ميداني لعينة من المصارف العراقية الخاصة == The Success of Business Organizations According To The Entrepreneurial Orientation For Information Technology An Field Research At Iraqi Private Banks

احمد

صلاح الدين

...Show More Authors

المستودع الرقمي العراقي. مركز المعلومات الرقمية التابع لمكتبة العتبة العباسية المقدسة

View Publication

Publication Date

Thu Dec 01 2016

Journal Name

Journal Of Economics And Administrative Sciences

solving linear fractional programming problems (LFP) by Using denominator function restriction method and compare it with linear transformations method

/ البرمجة الكسرية الخطية (LFP) – البرمجة الخطية (LP) – طريقة التحويلات الخطية لـ Charnes & Cooper – طريقة تقييد دالة المقام – طريقة السمبلكس – طريقة M العظمى .

:- linear fractional programming (LFP)

linear programming (LP)

linear transformation for Charnas & Cooper

denominator function restriction method

simplex method

Big-M method .

فاطمة عبدالباري

...Show More Authors

Abstract

The use of modern scientific methods and techniques, is considered important topics to solve many of the problems which face some sector, including industrial, service and health. The researcher always intends to use modern methods characterized by accuracy, clarity and speed to reach the optimal solution and be easy at the same time in terms of understanding and application.

the research presented this comparison between the two methods of solution for linear fractional programming models which are linear transformation for Charnas & Cooper , and denominator function restriction method through applied on the oil heaters and gas cookers plant , where the show after reac

View Publication Preview PDF

Publication Date

Wed Mar 10 2021

Journal Name

Baghdad Science Journal

New Method for the On-Line Determination of Molybdenum Via New Microphotometric Home Mode Instrument, Using Hight Emitting Diode as a Variable Intensity Radiant Source with a Miniture Photosilicone Diode Detector for System: Molybdenum(VI)-Hydrogen Peroxide-Ammonium Solution

Issam M.A.

Nagam S.

Yasmeen H.

...Show More Authors

This research work aims to the determination of molybdenum (VI) ion via the formation of peroxy molybdenum compounds which has red-brown colour with absorbance wave length at 455nm for the system of ammonia solution-hydrogen peroxide-molybdenum (VI) using a completely newly developed microphotometer based on the ON-Line measurement. Variation of responses expressed in millivolt. A correlation coefficient of 0.9925 for the range of 2.5-150 ?g.ml-1 with percentage linearity of 98.50%. A detection limit of 0.25 ?g.ml-1 was obtained. All physical and chemical variable were optimized interferences of cation and anion were studied classical method of measurement were done and compared well with newly on-line measurements. Application for the use

View Publication Preview PDF

1 2 3 4 ... 2660 2661 2662 2663