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

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.

scholarly journals Quantum-Chemical Research of Fluoro Containing Hydrocarbons, That Have Fire Extinguishing Effect

2015 ◽  
Vol 16 (3) ◽  
pp. 511-514
Author(s):  
V.V. Kukueva
Keyword(s):  
Quantum Chemical Calculations ◽  
Quantum Chemical ◽  
Silica Surface ◽  
Chemical Research ◽  
Elementary Reactions ◽  
Fire Extinguishing ◽  
Atomic Fluorine ◽  
Inhibitory Components

Through quantum-chemical calculations, a study was conducted to find the probable products of the destruction of molecules of extinguishing agents. The formation of atomic fluorine and trifluoromethane radical has been shown to contribute to the retardation of elementary reactions in the flame. It has been shown that active inhibitory components are more easily dissociated from the silica surface than in the case of bulk molecules.

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