Theoretical modeling of the interaction of phenylacetylene and styrene molecules with Pd{111}

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 the PA molecule in the energetically preferred complexes is bound to three or four Pd atoms and the plane of the phenyl ring is parallel to the Pd surface. In the case of deficiency of fcc sites, the phenyl ring of the PA molecule is displaced from the Pd{111} surface. The number of Pd atoms required for the compact adsorption of two PA molecules is the same as that for the adsorption of one St molecule.     

Quantum chemical modeling of the cis-trans isomerization of the allyl ligand in Ni(η3-C3H5)2 in the presence of norbornadiene

Quantum chemical (DFT/PBE) modeling of the cis-trans isomerization of the allyl ligand in bis(η³-allyl)nickel in the presence of norbornadiene revealed that the type of coordination of the norbornadiene ligand affects the energy parameters of its isomerization. The Gibbs energies of activation of the rate-limiting step for different isomerization pathways range from 23.7 to 27.8 kcal mol^?1.     

Cycloaddition of electron-deficient olefins to norbornadiene in the presence of nickel bisphosphine systems

[2+2+2] Cycloaddition of electron-deficient olefins to norbornadiene in the presence of nickel bisphosphine catalysts was studied. The influence of the bisphosphine structure on the regio- and stereoselectivity of the reaction as well as on the yields of the reaction products was investigated. New evidence for the influence of chiral bisphosphine ligands on the enantioselectivity of the reaction was obtained.     

Modeling of the mechanism of reductive allylation of norbornadiene in the presence of Pd0 complexes

Russian Chemical Bulletin - Hydroallylation of norbornadiene (NBD) with allyl formate (AF) in the presence of the Pd0 complexes with the formation of 5-allyl-2-norbornene was modeled by the method...     

Hydride transfer mechanism in the catalytic allylation of norbornadiene with allyl formate

Russian Chemical Bulletin - Allylation of norbornadiene with allyl formate in the presence of the palladium catalytic systems is characterized by several peculiarities associated with the new...     

Kinetic model of ethylene oxidation by p-benzoquinone in solutions of cationic palladium(ii) complexes in a binary acetonitrile—water solvent

Russian Chemical Bulletin - A kinetic model was developed for the reaction of ethylene oxidation to acetaldehyde by p-benzoquinone (Q) at 30 ℃ catalyzed by the cationic palladium(II)...     

Interpretation of pressure recovery curves recorded simultaneously in different sections of a horizontal well borehole

A new approach to carrying out and interpreting hydrodynamic investigations of horizontal wells is proposed. The problem of determining the flow parameters of an inhomogeneous oil reservoir is considered. As the initial information, the pressure recovery curves recorded simultaneously in different sections of the horizontal well borehole are used.     

Cubature formulas for a disk that are invariant under groups of transformations of regular polygons into themselves

A method for constructing cubature formulas of different degrees of accuracy that are invariant under the groups of transformations of regular polygons into themselves is proposed. The cubature sum can contain powers of the Laplace operator applied to the integrand at the origin.     

On the construction of cubature formulas invariant under dihedral groups

We study cubature formulas invariant under the dihedral group of order 16p. Translated from Ukrains'kyi Matematychnyi Zhurnal, Vol. 60, No. 7, pp. 983–991, July, 2008.