scholarly journals SYNTHESIS AND SPECTROSCOPIC STUDY OF COMPLEX COMPOUNDS MN (II), CO (II), CU (II) AND ZN WITH 5-AMINO-2-MERCAPTOBENZIMIDAZOLE

2021 ◽  
pp. 14-21
Keyword(s):  
Quantum Chemical ◽  
Software Package ◽  
Transition Metal Ions ◽  
Imidazole Ring ◽  
Complex Compounds ◽  
Ligand Molecule ◽  
Heterocyclic Ligands ◽  
X Ray ◽  
Composition And Structure ◽  
Physicochemical Methods

The aim of this work is to study the effect of the nature of electron-donor and electron-withdrawing substituents in the molecules of heterocyclic ligands, the nature of acidoligands and transition metal ions on the properties of the synthesized coordination compounds. A method for the synthesis of new complex compounds of Mn (II), Cо (II), Cu (II) and Zn with 5-amino-2-mercaptobenzimidazole has been developed and the composition and structure of the synthesized complex compounds have been studied using modern physicochemical methods, such as elemental, thermogravimetric, X-ray phase analysis and IR spectroscopy. Coordination competing donor centers, electronic and geometric structures of the ligand molecule were studied using quantum-chemical calculations in the Gaussian09 LanL2DZ software package. It was shown that during the formation of a metal complex, the ligand 5-amino-2-mercaptobenzimidazole is coordinated through the localized nitrogen atom of the imidazole ring.

scholarly journals SYNTHESIS AND SPECTROSCOPIC STUDY OF COMPLEX COMPOUNDS OF Mn(II), Co(II), Ni(II), Cu(II) AND Zn(II) ACETATES WITH 2-AMINOBENZIMIDAZOLE

2021 ◽  
pp. 12-18
Keyword(s):  
Quantum Chemical ◽  
Software Package ◽  
Imidazole Ring ◽  
Complex Compounds ◽  
Ligand Molecule ◽  
Chemical Calculation ◽  
X Ray ◽  
Composition And Structure ◽  
Physicochemical Methods ◽  
Synthesis Procedure

The aim of the work is to develop a synthesis procedure and obtain new complex compounds of transition metal acetates with 2-aminobenzimidazole (L), to study the composition and structure of the synthesized compounds by elemental, thermal, X-ray phase analysis and IR spectroscopy. A procedure for the synthesis of new complex compounds of Mn(II), Cо(II), Ni(II), Cu(II) and Zn acetates with 2-aminobenzimidazole was developed and the composition and structure of the synthesized complex compounds were studied using modern physicochemical methods. Coordination competing donor centers, electronic and geometric structures of the ligand molecule were studied on the basis of a quantum-chemical calculation of the Gaussian09 LanL2DZ software package. It was shown that during the formation of a metal complex, the 2-aminobenzimidazole ligand is coordinated via a localized nitrogen atom of the imidazole ring

scholarly journals SYNTHESIS AND RESEARCH OF NEW HETEROMETAL COMPLEXES Cо(II), Ni(II), Cu(II) AND Mn(II) BASED ON V(V) AND 5-(4-PYRIDYL)-1,3,4-OXADIAZOLE-2(3H)-THIONE LUBRICANTS

2020 ◽  
pp. 43-47
Keyword(s):  
Complex Compounds ◽  
Biologically Active ◽  
Ligand Molecule ◽  
X Ray ◽  
Ammonium Vanadate ◽  
Composition And Structure ◽  
Competitive Coordination ◽  
Oxadiazole Derivatives ◽  
Mixed Metal Complexes ◽  
Active Substances

The oxadiazole derivatives complex compounds with metals are biologically active substances. The aim of the study was to study the interaction of the chlorides of Co (II), Ni (II), Cu (II) and Mn (II) with 5-(4-pyridyl)-1,3,4-oxadiazole-2(3H)–thione, ammonium vanadate. Competitive coordination of donor centers, electronic and geometric structures of the ligand molecule were studied on the basis of the quantum-chemical software package Gaussian09 LanL2DZ. It was shown that 5-(4-pyridyl)-1,3,4-oxadiazole-2(3H)-thione ligand is partially coordinated through a localized nitrogen or sulfur atoms at formation of the complex. А procedure was developed for the synthesis of new mixed-metal complexes. The composition and structure of the synthesized compounds were studied using elemental analysis, termogravimetric and X-ray phase analysis and IR spectroscopy.

scholarly journals Alcoxotechnology for obtaining heat-resistant materials based on rhenium and ruthenium

2021 ◽  
Vol 15 (6) ◽  
pp. 67-76
Author(s):  
E. S. Kulikova ◽  
O. V. Chernyshova ◽  
L. A. Nosikova ◽  
R. D. Svetogorov ◽  
D. V. Drobot ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
X Ray Diffraction ◽  
High Temperature Alloy ◽  
X Ray ◽  
Experimental Station ◽  
Composition And Structure ◽  
Elemental Analyses ◽  
Energy Dispersive Microanalysis ◽  
Analytical System ◽  
Physical And Chemical

Objectives. To develop physical and chemical bases and methods to obtain rhenium–ruthenium isoproxide Re4-yRuyO6(OPri)10 —a precursor for obtaining a high-temperature alloy—from ruthenium acetylacetonate and rhenium isoproxide acquired by electrochemical methods.Methods. IR spectroscopy (EQUINOX 55 Bruker, Germany), X-ray phase and elemental analyses, energy-dispersive microanalysis (EDMA, SEM JSM5910-LV, analytical system AZTEC), powder X-ray diffraction (diffractometer D8 Advance Bruker, Germany), experimental station XSA beamline at the Kurchatov Synchrotron Radiation Source.Results. The isoproxide complex of rhenium–ruthenium Re4-yRuyO6(OPri)10 was obtained, and its composition and structure were established. Previously conducted quantum chemical calculations on the possibility of replacing rhenium atoms with ruthenium atoms in the isopropylate complex were experimentally proven, and the influence of the electroconductive additive on the composition of the obtained alloy was revealed.Conclusions. Physical and chemical bases and methods for obtaining rhenium–ruthenium isoproxide Re4-yRuyO6(OPri)10 were developed. The possibility of using rhenium–ruthenium Re4-yRuyO6(OPri)10 as a precursor in the production of ultra- and nanodisperse rhenium–ruthenium alloy powders at a record low temperature of 650°C were shown.

A combined X-ray crystallography and theoretical study of N—H...OX (X is =P and —C) hydrogen bonds in two new structures with a (C—O)2(N)P(=Y) (Y is O and S) skeleton

2018 ◽  
Vol 74 (12) ◽  
pp. 1610-1621 ◽  
Author(s):  
Banafsheh Vahdani Alviri ◽  
Mehrdad Pourayoubi ◽  
Abolghasem Farhadipour ◽  
Marek Nečas ◽  
Valerio Bertolasi
Keyword(s):  
Hydrogen Bonds ◽  
Quantum Chemical ◽  
Software Package ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Crystal Packing ◽  
Hirshfeld Surface ◽  
X Ray ◽  
X Ray Crystallography ◽  
Hydrogen Bonding Interactions

The crystal structures of N,N′-(cyclohexane-1,4-diyl)bis(O,O′-diphenylphosphoramide), C30H32N2O6P2 or (C6H5O)2P(O)(1-NH)(C6H10)(4-NH)P(O)(OC6H5)2, (I), and N,N′-(1,4-phenylene)bis(O,O′-dimethylthiophosphoramide), C10H18N2O4P2S2 or (CH3O)2P(S)(1-NH)(C6H4)(4-NH)P(S)(OCH3)2, (II), have been investigated. In the structure of (I), with an (O)2(N)P(O) skeleton, two symmetry-independent phosphoramide molecules are linked through N—H...O=P hydrogen bonds. In the structure of (II), with an (O)2(N)P(S) skeleton, the ester O atoms take part in N—H...O—C hydrogen bonds as acceptors; the P=S groups do not participate in hydrogen-bonding interactions. The strengths of these hydrogen bonds were evaluated, using quantum chemical calculations with the GAUSSIAN09 software package at the B3LYP/6-311G(d,p) level of theory. For this, LP(O) to σ*(NH) charge transfers were studied, according to the second-order perturbation theory in natural bond orbital (NBO) methodology, for a three-component cluster of hydrogen-bonded molecules for both structures, including all of the independent N—H...O hydrogen bonds observed in the crystal packing. The details of the intermolecular interactions were studied by Hirshfeld surface maps and two-dimensional fingerprint plots.

scholarly journals Platinum-Containing nanocomposites based on Humic substances from brown coal

2019 ◽  
pp. 39-47 ◽  
Author(s):  
Gania Dolmaa ◽  
Galina Petrovna Aleksandrova ◽  
Marina Vladimerovna Lesnichaya ◽  
Byambajav Nomintsetseg ◽  
Anatoly Nikolaevich Sapojhnikov ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Scanning Electron Microscopy ◽  
Humic Substances ◽  
Brown Coal ◽  
Ultraviolet Spectroscopy ◽  
X Ray Diffraction ◽  
X Ray ◽  
Composition And Structure ◽  
Physicochemical Methods ◽  
Scanning Electron

In the presentreport we look intosynthesized silver and gold-containing nanocomposites based on humic substances. The composition and properties of humic substances isolated from brown coal in Mongolian deposits have beenestablished. The methodology of obtaining platinum-containing nanobiocomposites using a matrix of humic substances is described. Our investigation shows thattheir composition and structure are characterized by a complex of modern physicochemical methods, such as X-ray, energy dispersive spectral microanalysis, infrared spectroscopy (IR), ultraviolet spectroscopy (UV), X-ray diffraction analysis, Scanning electron microscopy (SEM).

Relationship between structure and photoinitiating abilities of selected bromide salts of 2-oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridine (IMP): influence of the solvent and the substitution in benzaldehyde on the course of its reaction with IMP

2006 ◽  
Vol 62 (1) ◽  
pp. 135-142 ◽  
Author(s):  
Agnieszka Plutecka ◽  
Marcin Hoffmann ◽  
Urszula Rychlewska ◽  
Zdzisław Kucybała ◽  
Jerzy Pączkowski ◽  
...  
Keyword(s):  
Free Radical ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Imidazole Ring ◽  
Aprotic Solvents ◽  
Pyridinium Bromide ◽  
X Ray ◽  
X Ray Crystallography ◽  
Theoretical Results ◽  
Dipolar Aprotic Solvents

2-Oxo-2,3-dihydro-1H-imidazo[1,2-a]pyridinium bromide and its C3-substituted derivatives have been synthesized and structurally characterized by X-ray crystallography and quantum chemical calculations. Their potential as photoinitiators for free-radical polymerization has been investigated experimentally and compared with theoretical results. It has been established that the course of the reaction that introduces the substituted benzylidene group to the imidazole ring is different in the protic and dipolar aprotic solvents, and also depends on the character of the substituent, as the energy change in the reaction favours either R 1 R 2C=CHR 3 or R 1 R 2CH—CH(OCH3)R 3 formation.

Computer programs for the calculation of x-ray intensities emitted by elements in multi-layer structures

1990 ◽  
Vol 48 (2) ◽  
pp. 216-217
Author(s):  
G.F. Bastin ◽  
H.J.M. Heijligers ◽  
J.M. Dijkstra
Keyword(s):  
Software Package ◽  
Light Element ◽  
Matrix Correction ◽  
Excellent Performance ◽  
Element Analysis ◽  
X Ray ◽  
Know How ◽  
Accurate Knowledge ◽  
Layer Structures ◽  
Bulk Matrix

For the calculation of X-ray intensities emitted by elements present in multi-layer systems it is vital to have an accurate knowledge of the x-ray ionization vs. mass-depth (ϕ(ρz)) curves as a function of accelerating voltage and atomic number of films and substrate. Once this knowledge is available the way is open to the analysis of thin films in which both the thicknesses as well as the compositions can usually be determined simultaneously.Our bulk matrix correction “PROZA” with its proven excellent performance for a wide variety of applications (e.g., ultra-light element analysis, extremes in accelerating voltage) has been used as the basis for the development of the software package discussed here. The PROZA program is based on our own modifications of the surface-centred Gaussian ϕ(ρz) model, originally introduced by Packwood and Brown. For its extension towards thin film applications it is required to know how the 4 Gaussian parameters α, β, γ and ϕ(o) for each element in each of the films are affected by the film thickness and the presence of other layers and the substrate.

Synthesis, X-ray and quantum-chemical investigations of double tellurites of holmium

2019 ◽  
Vol 95 (3) ◽  
pp. 76-82
Author(s):  
K.T. Rustembekov ◽  
◽  
M.S. Kasymova ◽  
Ye.V. Minayeva ◽  
D.A. Kaikenov ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
X Ray

New Coordination Compounds of Fe(III) with Organic Ligands

2009 ◽  
Vol 59 (12) ◽  
Author(s):  
Mihaela Flondor ◽  
Ioan Rosca ◽  
Doina Sibiescu ◽  
Mihaela-Aurelia Vizitiu ◽  
Daniel-Mircea Sutiman ◽  
...  
Keyword(s):  
Chemical Analysis ◽  
Complex Compounds ◽  
Organic Ligands ◽  
X Ray Diffraction ◽  
X Ray ◽  
Elemental Chemical Analysis ◽  
Structural Formulae ◽  
Paramagnetic Properties

In this paper the synthesis and the study of some complex compounds of Fe(III) with ligands derived from: 2-(4-chloro-phenylsulfanyl)-1-(2-hydroxy-3,5-diiodo-phenyl)-ethanone (HL1), 1-(3,5-dibromo-2-hydroxy-phenyl)-2-phenylsulfanyl-ethanone(HL2), and 2-(4-chloro-phenylsulfanyl)-1-(3,5-dibromo-2-hydroxy-phenyl)-ethanone (HL3) is presented. The characterization of these complexes is based on method as: the elemental chemical analysis, IR and ESR spectroscopy, M�ssbauer, the thermogravimetric analysis and X-ray diffraction. Study of the IR and chemical analysis has evidenced that the precipitates form are a complexes and the combination ratio of M:L is 1:2. The central atoms of Fe(III) presented paramagnetic properties and a octaedric hybridization. Starting from this precipitation reactions, a method for the gravimetric determination of Fe(III) with this organic ligands has been possible. Based on the experimental data on literature indications, the structural formulae of the complex compounds are assigned.

Invariant and Variable Supramolecular Self-Assembly in 6-Substituted Uracil Derivatives: Insights from X-ray Structures and Quantum Chemical Study

2021 ◽  
Author(s):  
Lamya H. Al-Wahaibi ◽  
Sai Ramya Sree Bysani ◽  
Samar S. Tawfik ◽  
Mohammed S. M. Abdelbaky ◽  
Santiago Garcia-Granda ◽  
...  
Keyword(s):  
Self Assembly ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
X Ray ◽  
Uracil Derivatives
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