CuIV Oxidation State Stabilization in the Macrocyclic Compound With Phthalocyanine and Two Fluoro Ligands: DFT Quantum-Chemical Research

2020 ◽  
Vol 9 (9) ◽  
pp. 313
Author(s):  
Denis V Chachkov ◽  
Oleg V Mikhailov
Keyword(s):  
Oxidation State ◽  
Quantum Chemical ◽  
Macrocyclic Compound ◽  
Chemical Research

scholarly journals M(VI) Oxidation State Stabilization in Iron, Cobalt and Nickel Heteroligand Metal Chelates Containing 3,7,11,15-Tetraazaporphine and Two Axial Oxo Ligands: Quantum-Chemical Simulation

2020 ◽  
Vol 21 (4) ◽  
pp. 1494 ◽  
Author(s):  
Oleg V. Mikhailov ◽  
Denis V. Chachkov
Keyword(s):  
Oxidation State ◽  
Quantum Chemical ◽  
Density Functional ◽  
Chemical Elements ◽  
Basis Set ◽  
Chemical Calculation ◽  
Deprotonated Form ◽  
Iron Cobalt ◽  
Cobalt And Nickel ◽  
Oxo Ligands

The quantum-chemical calculation of iron, cobalt and nickel heteroligand complexes with the double deprotonated form of (NNNN)-donor atomic ligand—3,7,11,15-tetraazaporphine—and two oxo ligands has been carried out. Data on the structural and standard thermodynamic parameters, NBO analysis and multiplicity of the ground states of these complexes have been presented. The given calculation has been made by using the density functional theory (DFT) method with the OPBE/TZVP basis set. Based on the results of this calculation, the possibility of the existence of oxidation state VI for the chemical elements indicated above—unusual for iron and cobalt, and for nickel, unknown at all—has been shown.

scholarly journals Copper (IV) Stabilization in Macrocyclic Complexes with 3,7,11,15-Tetraazaporphine, Its Di[benzo]- or Tetra[benzo] Derivatives and Oxide Anion: Quantum-Chemical Research

Materials ◽  
2020 ◽  
Vol 13 (14) ◽  
pp. 3162 ◽  
Author(s):  
Oleg V. Mikhailov ◽  
Denis V. Chachkov
Keyword(s):  
Quantum Chemical ◽  
Density Functional ◽  
Nbo Analysis ◽  
Macrocyclic Complexes ◽  
Molecular Structures ◽  
Chemical Research ◽  
Functional Theory ◽  
Chemical Modeling ◽  
The Density Functional Theory ◽  
Oxidation State Of Copper

Using the data of a quantum chemical modeling of molecular structures obtained by the density functional theory (DFT), the possibility of the existence of a copper macrocyclic complexes with 3,7,11,15-tetraazaaporphine, trans-di[benzo] 3,7,11,15-tetraazaaporphine or tetra[benzo] 3,7,11,15-tetraazaaporphine and oxide anion where oxidation state of copper is IV, was shown. The values of the parameters of molecular structures and NBO analysis for such complexes were presented, too.

Is rhodium tetroxide in the formal oxidation state VIII stable? a quantum chemical and matrix isolation investigation of rhodium oxides

2011 ◽  
Vol 129 (3-5) ◽  
pp. 667-676 ◽  
Author(s):  
Yu Gong ◽  
Mingfei Zhou ◽  
Lester Andrews ◽  
Tobias Schlöder ◽  
Sebastian Riedel
Keyword(s):  
Oxidation State ◽  
Quantum Chemical ◽  
Matrix Isolation ◽  
Formal Oxidation State ◽  
Rhodium Oxides

scholarly journals Quantum-chemical Research of Endohedral Yttrium Metallofullerenes

2017 ◽  
Vol 10 (4) ◽  
pp. 422-428
Author(s):  
Anastasia S. Kholtobina ◽  
◽  
Darya I. Tsyplenkova ◽  
Aleksandr A. Kuzubov ◽  
Maxim A. Visotin ◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Chemical Research
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