scholarly journals Quantum-chemical Research of Endohedral Yttrium Metallofullerenes

Author(s):  
Anastasia S. Kholtobina ◽  
◽  
Darya I. Tsyplenkova ◽  
Aleksandr A. Kuzubov ◽  
Maxim A. Visotin ◽  
...  
Materials ◽  
2020 ◽  
Vol 13 (14) ◽  
pp. 3162 ◽  
Author(s):  
Oleg V. Mikhailov ◽  
Denis V. Chachkov

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.


2015 ◽  
Vol 16 (3) ◽  
pp. 511-514
Author(s):  
V.V. Kukueva

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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