Journal of Molecular Catalysis A Chemical, volume 426, pages 600-609
DFT modeling of the post-titanocene catalytic system LTiCl2 -Bu2 Mg-Et2 AlCl for alkene polymerization: The role of alkyl bridge Mg–C–Ti and β-agostic C–H–Ti bonds in the formation of active centers
Publication type: Journal Article
Publication date: 2017-01-01
Quartile SCImago
— Quartile WOS
—
Impact factor: —
ISSN: 13811169
Catalysis
Physical and Theoretical Chemistry
Process Chemistry and Technology
Abstract
Abstract DFT modeling of the active centers formation in the catalytic system LTiCl2-Bu2Mg-Et2AlCl for alkene polymerization, where L is a bidentate ligand of saligenin type, suggests the three-step mechanism of this process. This mechanism includes the addition of the most probable alkylating agent, RMg(μ-Cl)2AlR2 or RMg(μ-Cl)2MgR (R = alkyl), to LTiCl2 with the formation of the trinuclear heterocomplex with the alkyl bridge bond Mg–C–Ti, followed by its two-step isomerization into the active center via the β-agostic intermediate. The free energy changes at the stages of the addition and isomerization are negative; the maximal energy barrier on the reaction pathway is small. In the Mg-free system LTiCl2-AlR3, the isomerization proceeds through the single energy barrier with a significantly higher amplitude. This could be the reason for a relatively high activity of the Mg-containing system and inactivity of the Mg-free system.
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Citations by publishers
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4 publications, 66.67%
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Springer Nature
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1 publication, 16.67%
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Research Square Platform LLC
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Research Square Platform LLC, 1, 16.67%
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1 publication, 16.67%
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- We do not take into account publications that without a DOI.
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Ustynyuk L. Y. DFT modeling of the post-titanocene catalytic system LTiCl2-Bu2Mg-Et2AlCl for alkene polymerization: The role of alkyl bridge Mg–C–Ti and β-agostic C–H–Ti bonds in the formation of active centers // Journal of Molecular Catalysis A Chemical. 2017. Vol. 426. pp. 600-609.
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Ustynyuk L. Y. DFT modeling of the post-titanocene catalytic system LTiCl2-Bu2Mg-Et2AlCl for alkene polymerization: The role of alkyl bridge Mg–C–Ti and β-agostic C–H–Ti bonds in the formation of active centers // Journal of Molecular Catalysis A Chemical. 2017. Vol. 426. pp. 600-609.
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TY - JOUR
DO - 10.1016/j.molcata.2016.09.027
UR - https://doi.org/10.1016%2Fj.molcata.2016.09.027
TI - DFT modeling of the post-titanocene catalytic system LTiCl2-Bu2Mg-Et2AlCl for alkene polymerization: The role of alkyl bridge Mg–C–Ti and β-agostic C–H–Ti bonds in the formation of active centers
T2 - Journal of Molecular Catalysis A Chemical
AU - Ustynyuk, Leila Y
PY - 2017
DA - 2017/01/01 00:00:00
PB - Elsevier
SP - 600-609
VL - 426
SN - 1381-1169
ER -
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@article{2017_Ustynyuk,
author = {Leila Y Ustynyuk},
title = {DFT modeling of the post-titanocene catalytic system LTiCl2-Bu2Mg-Et2AlCl for alkene polymerization: The role of alkyl bridge Mg–C–Ti and β-agostic C–H–Ti bonds in the formation of active centers},
journal = {Journal of Molecular Catalysis A Chemical},
year = {2017},
volume = {426},
publisher = {Elsevier},
month = {jan},
url = {https://doi.org/10.1016%2Fj.molcata.2016.09.027},
pages = {600--609},
doi = {10.1016/j.molcata.2016.09.027}
}
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