DFT study of ethylene polymerization by zirconocene-boron catalytic systems. Effect of counterion on the kinetics and mechanism of the process
Publication type: Journal Article
Publication date: 2001-11-14
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 effect of counterion on the kinetics and mechanism of ethylene polymerization by the zirconocene−boron catalytic system was examined using the density functional theory approach. A comparative study of three model catalytic species, namely, ethylzirconocene cation, Cp2ZrEt+, and two ion pairs of composition Cp2ZrEt+A- (A- = CH3B(C6F5)3-, B(C6F5) 4-) was carried out. It was shown that the nature of counterion affects mainly the ratio between the most stable β-agostic and nonagostic Cp2ZrEt+A- isomers, the thermodynamic and kinetic characteristics of ethylene addition to the Cp2ZrEt+A- ion pairs, and the chain propagation kinetics. The weaker the nucleophilicity of the counterion, the higher the fraction of the β-agostic isomer, the higher the exotermicity, and the lower the activation barrier to ethylene addition to Cp2ZrEt+A-, and the lower the activation energy of chain propagation. All possible pathways of the interaction between Cp2ZrEt+CH3B(C6F5)3- and ethylene molecule were examined and compared....
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Nifant'ev I. E., Ustynyuk L. Y., Laikov D. N. DFT study of ethylene polymerization by zirconocene-boron catalytic systems. Effect of counterion on the kinetics and mechanism of the process // Organometallics. 2001. Vol. 20. No. 25. pp. 5375-5393.
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Nifant'ev I. E., Ustynyuk L. Y., Laikov D. N. DFT study of ethylene polymerization by zirconocene-boron catalytic systems. Effect of counterion on the kinetics and mechanism of the process // Organometallics. 2001. Vol. 20. No. 25. pp. 5375-5393.
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RIS
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TY - JOUR
DO - 10.1021/om010067a
UR - https://pubs.acs.org/doi/10.1021/om010067a
TI - DFT study of ethylene polymerization by zirconocene-boron catalytic systems. Effect of counterion on the kinetics and mechanism of the process
T2 - Organometallics
AU - Nifant'ev, Ilya E.
AU - Ustynyuk, Leila Yu.
AU - Laikov, Dmitri N
PY - 2001
DA - 2001/11/14
PB - American Chemical Society (ACS)
SP - 5375-5393
IS - 25
VL - 20
SN - 0276-7333
SN - 1520-6041
ER -
Cite this
BibTex (up to 50 authors)
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@article{2001_Nifant'ev,
author = {Ilya E. Nifant'ev and Leila Yu. Ustynyuk and Dmitri N Laikov},
title = {DFT study of ethylene polymerization by zirconocene-boron catalytic systems. Effect of counterion on the kinetics and mechanism of the process},
journal = {Organometallics},
year = {2001},
volume = {20},
publisher = {American Chemical Society (ACS)},
month = {nov},
url = {https://pubs.acs.org/doi/10.1021/om010067a},
number = {25},
pages = {5375--5393},
doi = {10.1021/om010067a}
}
Cite this
MLA
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Nifant'ev, Ilya E., et al. “DFT study of ethylene polymerization by zirconocene-boron catalytic systems. Effect of counterion on the kinetics and mechanism of the process.” Organometallics, vol. 20, no. 25, Nov. 2001, pp. 5375-5393. https://pubs.acs.org/doi/10.1021/om010067a.