Home / Publications / Quantum chemical study of the activator contribution to stereoinduction at the step of alkene insertion into the catalytically active centers Cp2ZrMe(Cl)-methylalumoxane

Quantum chemical study of the activator contribution to stereoinduction at the step of alkene insertion into the catalytically active centers Cp2ZrMe(Cl)-methylalumoxane

Denis Nasimovich Islamov 1
Denis Nasimovich Islamov
, 
Tat'yana Viktorovna Tyumkina 1
Tat'yana Viktorovna Tyumkina
, 
Lyudmila Vyacheslavovna Parfenova 1
Lyudmila Vyacheslavovna Parfenova
1 Institute of Petrochemistry and Catalysis, Ufa Federal Research Centre of the Russian Academy of Sciences, Ufa, Russian Federation
10.1016/j.mencom.2023.09.022
Published 2023-09-01
Communication , Volume 33, Issue 5, 657-660
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Islamov D. N., Tyumkina T. V., Parfenova L. V. Quantum chemical study of the activator contribution to stereoinduction at the step of alkene insertion into the catalytically active centers Cp2ZrMe(Cl)-methylalumoxane // Mendeleev Communications. 2023. Vol. 33. No. 5. pp. 657-660.
GOST all authors (up to 50) Copy
Islamov D. N., Tyumkina T. V., Parfenova L. V. Quantum chemical study of the activator contribution to stereoinduction at the step of alkene insertion into the catalytically active centers Cp2ZrMe(Cl)-methylalumoxane // Mendeleev Communications. 2023. Vol. 33. No. 5. pp. 657-660.
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TY - JOUR
DO - 10.1016/j.mencom.2023.09.022
UR - https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.022
TI - Quantum chemical study of the activator contribution to stereoinduction at the step of alkene insertion into the catalytically active centers Cp2ZrMe(Cl)-methylalumoxane
T2 - Mendeleev Communications
AU - Islamov, Denis Nasimovich
AU - Tyumkina, Tat'yana Viktorovna
AU - Parfenova, Lyudmila Vyacheslavovna
PY - 2023
DA - 2023/09/01
PB - Mendeleev Communications
SP - 657-660
IS - 5
VL - 33
ER -
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@article{2023_Islamov,
author = {Denis Nasimovich Islamov and Tat'yana Viktorovna Tyumkina and Lyudmila Vyacheslavovna Parfenova},
title = {Quantum chemical study of the activator contribution to stereoinduction at the step of alkene insertion into the catalytically active centers Cp2ZrMe(Cl)-methylalumoxane},
journal = {Mendeleev Communications},
year = {2023},
volume = {33},
publisher = {Mendeleev Communications},
month = {Sep},
url = {https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.022},
number = {5},
pages = {657--660},
doi = {10.1016/j.mencom.2023.09.022}
}
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Islamov, Denis Nasimovich, et al. “Quantum chemical study of the activator contribution to stereoinduction at the step of alkene insertion into the catalytically active centers Cp2ZrMe(Cl)-methylalumoxane.” Mendeleev Communications, vol. 33, no. 5, Sep. 2023, pp. 657-660. https://mendcomm.colab.ws/publications/10.1016/j.mencom.2023.09.022.

Keywords

alkene oligomerization
DFT calculations.
methylalumoxane
stereoselectivity
Ziegler–Natta catalysis

Abstract

Quantum chemical modeling of the mechanism of asymmetric induction in the course of alkene (propene, hex-1-ene) coordination with Cp2ZrMe(Cl)-methyl-alumoxane stereoisomeric complexes, which could act as catalytically active centers of the alkene oligomerization and polymerization, was carried out. A significant influence of the relative configuration of the chiral centers at the Al atoms of the activator on the parameters of the alkene insertion into Zr-C bond of the complexes was shown.

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