Zobrazeno 1 - 10
of 12
pro vyhledávání: '"F. O. Danilov"'
Autor:
F. O. Danilov, R. S. Shamsiev
Publikováno v:
Тонкие химические технологии, Vol 8, Iss 5, Pp 44-48 (2013)
The syn-anti isomerization of bis-(η3 -allyl)nickel complexes (allyl – C3H5, 2-CH3C3H4, 1-CH3C3H4) has been studied using the density functional theory (DFT-PBE). Calculations indicated that in all cases isomerization goes through 3 steps accordin
Externí odkaz:
https://doaj.org/article/7c66ea699f454030a0bd7f9fcd290cf2
Publikováno v:
Тонкие химические технологии, Vol 8, Iss 5, Pp 40-43 (2013)
Now the world has a certain interest in methods for producing hydrocarbon fuels from fats. The most modern and advanced way of these reactions is the deoxygenation (decarbonylation / decarboxylation) acids. As catalysts for these reactions palladium
Externí odkaz:
https://doaj.org/article/fc9ba5844c5c4e4f8a665e1a2006f0de
Publikováno v:
Russian Chemical Bulletin. 71:220-226
Autor:
R. S. Shamsiev, F. O. Danilov
Publikováno v:
Russian Chemical Bulletin. 68:1656-1661
Various routes of phenylacetylene and styrene hydrogenation on the Pd(100) surface were studied by the DFT-PBE density functional method. The three-layer model of the Pd53 cluster was used for the description of the Pd(100) surface. The Gibbs activat
Publikováno v:
Kinetics and Catalysis. 60:627-634
Using the DFT–PBE method in the scalar relativistic approximation, the mechanisms of the two main pathways of propionic acid deoxygenation on the rough and flat (111) palladium surfaces have been studied. According to the calculations, in the decar
Autor:
R. S. Shamsiev, F. O. Danilov
Publikováno v:
Kinetics and Catalysis. 59:333-338
A quantum chemical study of the possible routes of the phenylacetylene (PA) hydrogenation to styrene on a Pd(111) surface is carried out by the DFT-PBE method in the scalar-relativistic approximation. It is shown that the routes associated with the f
Publikováno v:
Russian Chemical Bulletin. 67:419-424
The mechanisms of the hydrogenation of phenylacetylene and styrene to ethylbenzene on the Pd{111} surface, which are secondary reactions of the selective hydrogenation of phenylacetylene, were studied by the DFT-PBE method. The position of the Ph gro
Publikováno v:
Russian Chemical Bulletin. 66:2234-2240
The DFT-PBE method was used to calculate the structural and energy characteristics of all possible adsorption complexes of phenylacetylene (PA) and styrene (St) molecules with the Pd{111} surface. According to the calculations, the acetylene group of
Publikováno v:
Russian Chemical Bulletin. 66:401-408
The adsorption interaction of phenylacetylene and styrene molecules with the Pd21 cluster was modeled in terms of the scalar relativistic approximation of the density functional theory (DFT/PBE). Various types of adsorption complexes were described,
Autor:
F. O. Danilov, R. S. Shamsiev
Publikováno v:
Russian Chemical Bulletin. 66:395-400
Modeling of the interaction of an H2 molecule with the surface of the Pd21 cluster in different spin states was performed using the DFT/PBE scalar relativistic approximation. The spin multiplicity of the system significantly affects the mechanism of