DFT and Ab Initio Study on Mechanism of Olefin Hydroalumination by XAlBui2 in the Presence of Cp2ZrCl2 Catalyst. II. Olefin Interaction with Catalytically Active Centers
Publication type: Journal Article
Publication date: 2011-11-03
scimago Q2
wos Q1
SJR: 0.676
CiteScore: 5.1
Impact factor: 2.9
ISSN: 02767333, 15206041
Organic Chemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
The mechanism of alkene hydroalumination by HAlBui2 catalyzed with Cp2ZrCl2 has been studied computationally at the DFT and MP2 levels of theory. The mechanism involves several catalytic cycles with the following stages: active center formation, alkene hydrozirconation, transmetalation, and regeneration of key intermediates. The complexes Cp2ZrHCl, [Cp2ZrH2·ClAlBui2], [Cp2ZrH2·HAlBui2·ClAlBui2], and [Cp2ZrH2·(HAlBui2)2] are considered as active species of the catalytic process. It has been shown that the hydrometalation ability of the complexes decreases in the series Cp2ZrHCl > [Cp2ZrH2·ClAlBui2] > [Cp2ZrH2·HAlBui2·ClAlBui2] > [Cp2ZrH2·(HAlBui2)2]; this is caused by an increase in the number of Zr–H–Al bridge bonds as a result of consecutive HAlBui2 addition. For comparison, thermodynamic and activation parameters of a noncatalytic propene reaction with HAlBui2 were calculated.
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Pankratyev E. Yu. et al. DFT and Ab Initio Study on Mechanism of Olefin Hydroalumination by XAlBui2 in the Presence of Cp2ZrCl2 Catalyst. II. Olefin Interaction with Catalytically Active Centers // Organometallics. 2011. Vol. 30. No. 22. pp. 6078-6089.
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Pankratyev E. Yu., Tyumkina T. V., Parfenova L. V., Khursan S. L., Khalilov L. M., Dzhemilev U. M. DFT and Ab Initio Study on Mechanism of Olefin Hydroalumination by XAlBui2 in the Presence of Cp2ZrCl2 Catalyst. II. Olefin Interaction with Catalytically Active Centers // Organometallics. 2011. Vol. 30. No. 22. pp. 6078-6089.
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TY - JOUR
DO - 10.1021/om200518h
UR - https://doi.org/10.1021/om200518h
TI - DFT and Ab Initio Study on Mechanism of Olefin Hydroalumination by XAlBui2 in the Presence of Cp2ZrCl2 Catalyst. II. Olefin Interaction with Catalytically Active Centers
T2 - Organometallics
AU - Pankratyev, Evgeniy Yu
AU - Tyumkina, Tatyana V
AU - Parfenova, Lyudmila V.
AU - Khursan, Sergey L.
AU - Khalilov, Leonard M.
AU - Dzhemilev, Usein M
PY - 2011
DA - 2011/11/03
PB - American Chemical Society (ACS)
SP - 6078-6089
IS - 22
VL - 30
SN - 0276-7333
SN - 1520-6041
ER -
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@article{2011_Pankratyev,
author = {Evgeniy Yu Pankratyev and Tatyana V Tyumkina and Lyudmila V. Parfenova and Sergey L. Khursan and Leonard M. Khalilov and Usein M Dzhemilev},
title = {DFT and Ab Initio Study on Mechanism of Olefin Hydroalumination by XAlBui2 in the Presence of Cp2ZrCl2 Catalyst. II. Olefin Interaction with Catalytically Active Centers},
journal = {Organometallics},
year = {2011},
volume = {30},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://doi.org/10.1021/om200518h},
number = {22},
pages = {6078--6089},
doi = {10.1021/om200518h}
}
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MLA
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Pankratyev, Evgeniy Yu., et al. “DFT and Ab Initio Study on Mechanism of Olefin Hydroalumination by XAlBui2 in the Presence of Cp2ZrCl2 Catalyst. II. Olefin Interaction with Catalytically Active Centers.” Organometallics, vol. 30, no. 22, Nov. 2011, pp. 6078-6089. https://doi.org/10.1021/om200518h.
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