Zobrazeno 1 - 5
of 5
pro vyhledávání: '"Eugene M. Myshakin"'
Publikováno v:
Russian Chemical Bulletin. 59:686-694
The mechanism of ethylene hydroformylation on model organoplatinum hydrides [(R2PO)2H]Pt(PR3)(H)] (R = H, Me, CF3) was studied within the framework of the density functional theory with the PBE gradient-corrected functional and the TZ2p basis set. Th
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b079f599d31124d0834717756fba900b
https://doi.org/10.1007/s11172-010-0147-7
https://doi.org/10.1007/s11172-010-0147-7
Autor:
Gernot Boche, Piotr I. Dem'yanov, Valery S. Petrosyan, Eugene M. Myshakin, Leonid N. Alekseiko
Publikováno v:
The Journal of Physical Chemistry A. 103:11469-11473
Reductive cleavage of para-substituted benzyl chlorides 4-Y−C6H4CH2Cl (Y = NH2, MeO, Me, H, F, Cl, CF3, NO2) (1) and of C6F5CH2Cl (2) has been studied by MP2 and DFT methods. In contrast to the MP2 calculations, DFT calculations reveal the formatio
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::43c29c13d15d8d955cff4817a9669964
https://doi.org/10.1021/jp993043e
https://doi.org/10.1021/jp993043e
Autor:
Viktor M. Mamaev, Eugene M. Myshakin, E. V. Zernova, Vahan V. Simonyan, Igor P. Gloriozov, Yuri V. Babin
Publikováno v:
Mendeleev Communications. 10:12-14
In terms of the reaction-path Hamiltonian formalism, the ligand environment has been found to have almost no effect on the activation barrier in the oxidative addition of H2 to the title complexes (the under-barrier tunnelling in the reaction was pre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::19b752aa176783e3931261567d325d21
https://doi.org/10.1070/mc2000v010n01abeh001205
https://doi.org/10.1070/mc2000v010n01abeh001205
Autor:
Eugene M. Myshakin, V. M. Mamaev, Sergey Ya. Ishchenko, Igor P. Gloriozov, Vahan V. Simonyan, Yury A. Ustynyuk, Andrew V. Prisyajnyuk
Publikováno v:
Mendeleev Communications. 5:137-138
Quantum rate constant evaluations and kinetic isotope effects for the oxidative addition of CH 4 (and CD 4 ) to a bare Pd atom, calculated in terms of the Reaction Path Hamiltonian approximation, show quantum tunneling to play a very important role i
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::aef8be0b0a7723761aeefa36e4833f84
https://doi.org/10.1070/mc1995v005n04abeh000494
https://doi.org/10.1070/mc1995v005n04abeh000494
Autor:
Yu. A. Ustynyuk, Viktor M. Mamaev, Eugene M. Myshakin, Igor P. Gloriozov, Vahan V. Simonyan, Andrew V. Prisyajnyuk, Sergey Ya. Ishchenko
Publikováno v:
Journal of the Chemical Society, Faraday Transactions. 91:3779
The potential-energy surface has been calculated for oxidative addition of methane to a bare Pd atom by the semiempirical LCAO MO SCF CNDO/S2 technque. Quantum rate constants and values of the kinetic isotope effect have been computed for both the gr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::955d6fbad8f8c6329755fff40b086ebc
https://doi.org/10.1039/ft9959103779
https://doi.org/10.1039/ft9959103779