Mechanistic aspects of chemo- and regioselectivity in Cp2ZrCl2-catalyzed alkene cycloalumination by AlEt3
Publication type: Journal Article
Publication date: 2016-11-01
scimago Q3
wos Q2
SJR: 0.385
CiteScore: 4.1
Impact factor: 2.4
ISSN: 0022328X, 18728561
Materials Chemistry
Organic Chemistry
Biochemistry
Inorganic Chemistry
Physical and Theoretical Chemistry
Abstract
The reactions of styrene and 1-hexene with zirconacyclopropane and the bimetallic five-membered Zr,Al-complex [Cp2Zr(μ-Cl)CH2CH2AlEt2] as catalytically active sites in Cp2ZrCl2-catalyzed cycloalumination of α-olefins with AlEt3 have been studied by DFT quantum chemical methods (PBE/3ζ, B3LYP/VDZ, B3LYP(GD3)/VDZ, M06-2X/VDZ, M06-2X/VTZ//VDZ). It was shown that key intermediates can exist in dynamic equilibrium with each other, and with ClAlEt2 adducts. Comparative analysis was carried out for the energy characteristics of alternative pathways in the reaction of styrene or 1-hexene with the intermediates, implying different orientations of the substrates towards the Zr-C bond. The obtained data were used to elucidate the reasons for the observed dependence of the reaction regioselectivity on the substrate structure and the minor by-products formation. The applicability of M06-2X/cc-pVTZ-PP//M06-2X/cc-pVDZ-PP and PBE/3ζ methods for the description of the available experimental data was shown.
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Tyumkina T. V. et al. Mechanistic aspects of chemo- and regioselectivity in Cp2ZrCl2-catalyzed alkene cycloalumination by AlEt3 // Journal of Organometallic Chemistry. 2016. Vol. 822. pp. 135-143.
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Tyumkina T. V., Islamov D. N., Parfenova L. V., Whitby R. J., Khalilov L. M., Dzhemilev U. M. Mechanistic aspects of chemo- and regioselectivity in Cp2ZrCl2-catalyzed alkene cycloalumination by AlEt3 // Journal of Organometallic Chemistry. 2016. Vol. 822. pp. 135-143.
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TY - JOUR
DO - 10.1016/j.jorganchem.2016.08.019
UR - https://doi.org/10.1016/j.jorganchem.2016.08.019
TI - Mechanistic aspects of chemo- and regioselectivity in Cp2ZrCl2-catalyzed alkene cycloalumination by AlEt3
T2 - Journal of Organometallic Chemistry
AU - Tyumkina, Tatyana V
AU - Islamov, Denis N
AU - Parfenova, Lyudmila V.
AU - Whitby, Richard J.
AU - Khalilov, Leonard M.
AU - Dzhemilev, Usein M
PY - 2016
DA - 2016/11/01
PB - Elsevier
SP - 135-143
VL - 822
SN - 0022-328X
SN - 1872-8561
ER -
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@article{2016_Tyumkina,
author = {Tatyana V Tyumkina and Denis N Islamov and Lyudmila V. Parfenova and Richard J. Whitby and Leonard M. Khalilov and Usein M Dzhemilev},
title = {Mechanistic aspects of chemo- and regioselectivity in Cp2ZrCl2-catalyzed alkene cycloalumination by AlEt3},
journal = {Journal of Organometallic Chemistry},
year = {2016},
volume = {822},
publisher = {Elsevier},
month = {nov},
url = {https://doi.org/10.1016/j.jorganchem.2016.08.019},
pages = {135--143},
doi = {10.1016/j.jorganchem.2016.08.019}
}