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 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 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 Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes

2020 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<p>This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from <i>ab initio</i> geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</p>

scholarly journals Geometric and Energetic Data from Quantum Chemical Calculations of Halobenzenes and Xylenes

2020 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<div>This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</div>

scholarly journals Geometric and energetic data from quantum chemical calculations of halobenzenes and xylenes

2020 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<p>This article presents theoretical data on geometric and energetic features of halobenzenes and xylenes. Data were obtained from <i>ab initio</i> geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</p>

scholarly journals Geometric and Energetic Data from Quantum Chemical Calculations of Halobenzenes and Xylenes

2019 ◽  
Author(s):  
Sopanant Datta ◽  
Taweetham Limpanuparb
Keyword(s):  
Ab Initio ◽  
Quantum Chemical Calculations ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Software Package ◽  
Geometry Optimization ◽  
Theoretical Data ◽  
Basis Set ◽  
Chemical Calculation ◽  
Custom Made

<div>This article presents theoretical data on geometric and</div><div>energetic features of halobenzenes and xylenes. Data were obtained from ab initio geometry optimization and frequency calculations at HF, B3LYP, MP2 and CCSD levels of theory on 6-311++G(d,p) basis set. In total, 1504 structures of halobenzenes, three structures of xylenes and one structure</div><div>of benzene were generated and processed by custom-made codes in Mathematica. The quantum chemical calculation was completed in Q-Chem software package. Geometric and energetic data of the compounds are presented in this paper as supplementary tables. Raw output files as well as codes and scripts associated with production and extraction of data are also provided.</div>

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.

Study of spontaneous E /Z isomerization of bis[(Z )-cyanomethylidene]-diazapentacyclodienedicarboxylates by 1 H, 13 C, and 15 N NMR spectroscopy, X-ray, and quantum chemical calculation data

2016 ◽  
Vol 55 (6) ◽  
pp. 563-569 ◽  
Author(s):  
Andrei V. Afonin ◽  
Alexander V. Vashchenko ◽  
Alexander I. Albanov ◽  
Valentina V. Nosyreva ◽  
Anastasiya G. Mal'kina ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
Quantum Chemical Calculation ◽  
Quantum Chemical ◽  
Chemical Calculation ◽  
X Ray ◽  
Calculation Data
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