A quantum-chemical study of the influence of the immediate environment of the metal atom in chelate compounds of nickel on the formation of cis- or trans-structures

1979 ◽  
Vol 20 (1) ◽  
pp. 107-110
Author(s):  
N. N. Kharabaev ◽  
V. A. Kogan ◽  
O. A. Osipov
Keyword(s):  
Metal Atom ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Chelate Compounds

A quantum chemical study of butene reactions on molybdate catalysts

1980 ◽  
Vol 45 (10) ◽  
pp. 2589-2604 ◽  
Author(s):  
Stanislav Beran ◽  
Pavel Jírů ◽  
Blanka Wichterlová
Keyword(s):  
Double Bond ◽  
Oxidation State ◽  
Metal Atom ◽  
Electron Acceptor ◽  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study ◽  
Active Centers ◽  
Double Bond Isomerization ◽  
Adsorption Complexes

Both the EHT and IEHT methods were used in the study of interaction of various butene forms with models of catalytic active centers (Mo-O-metal), in which the Mo atom is in its +4 or +6 oxidation state and is tetrahedrally or octahedrally coordinated. The influence of an additional metal atom incorporated in the molybdate lattice was also studied. The results suggest that the interaction of all butene forms with the studied models of catalytic surface centers leads to the formation of stable adsorption complexes and that the butene molecule thus chemisorbed can undergo a direct cis-trans or a double-bond isomerization. It is shown that the probability of occurrence of both these reactions depends strongly on the symmetry of the surface center of the catalyst, on the valence of the Mo atom, and increases with the electron acceptor capability of the additional metal.

A quantum chemical study of the acidity of acetylene and 1,2-dihydrobuckminsterfullerene de-rivatives

2018 ◽  
Vol 59 (1) ◽  
pp. 51-53
Author(s):  
M. V. Makarova ◽  
◽  
S. G. Semenov ◽  
R. R. Kostikov ◽  
◽  
...  
Keyword(s):  
Quantum Chemical ◽  
Quantum Chemical Study ◽  
Chemical Study
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