Styrene polymerization by monocyclopentadienyl titanium(III) complexes: A DFT study. The effect of counterion on the kinetics and mechanism of the process
Publication type: Journal Article
Publication date: 2003-05-29
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 the mechanism of styrene polymerization by monocyclopentadienyl titanium(III) complexes was examined using the DFT approach. A comparative study of three model catalytic species, namely, CpTiIIICH2Ph+ and two ion pairs of composition CpTiIIICH2Ph+A- (A- = CH3B(C6F5)3-, B(C6F5)4-), was carried out. Two possible pathways (I and II) of the interaction were examined and compared. It was shown that the nature of the counterion affects the thermodynamic characteristics of styrene addition to the CpTiCH2Ph+A- ion pairs. The weaker the nucleophilicity of the counterion, the higher the exothermicity of styrene addition to CpTiCH2Ph+A-. Intramolecular formation of the C−C bond in the CpTi(CH2CHPh)CH2Ph+A- adduct is characterized by the highest energy on the reaction pathway. This step is the rate-determining stage of the overall reaction.
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Nifant'ev I. E., Ustynyuk L. Y., Besedin D. V. Styrene polymerization by monocyclopentadienyl titanium(III) complexes: A DFT study. The effect of counterion on the kinetics and mechanism of the process // Organometallics. 2003. Vol. 22. No. 13. pp. 2619-2629.
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Nifant'ev I. E., Ustynyuk L. Y., Besedin D. V. Styrene polymerization by monocyclopentadienyl titanium(III) complexes: A DFT study. The effect of counterion on the kinetics and mechanism of the process // Organometallics. 2003. Vol. 22. No. 13. pp. 2619-2629.
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TY - JOUR
DO - 10.1021/om0300629
UR - https://pubs.acs.org/doi/10.1021/om0300629
TI - Styrene polymerization by monocyclopentadienyl titanium(III) complexes: A DFT study. The effect of counterion on the kinetics and mechanism of the process
T2 - Organometallics
AU - Nifant'ev, Ilya E.
AU - Ustynyuk, Leila Yu.
AU - Besedin, Dmitri V.
PY - 2003
DA - 2003/05/29
PB - American Chemical Society (ACS)
SP - 2619-2629
IS - 13
VL - 22
SN - 0276-7333
SN - 1520-6041
ER -
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@article{2003_Nifant'ev,
author = {Ilya E. Nifant'ev and Leila Yu. Ustynyuk and Dmitri V. Besedin},
title = {Styrene polymerization by monocyclopentadienyl titanium(III) complexes: A DFT study. The effect of counterion on the kinetics and mechanism of the process},
journal = {Organometallics},
year = {2003},
volume = {22},
publisher = {American Chemical Society (ACS)},
month = {may},
url = {https://pubs.acs.org/doi/10.1021/om0300629},
number = {13},
pages = {2619--2629},
doi = {10.1021/om0300629}
}
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Nifant'ev, Ilya E., et al. “Styrene polymerization by monocyclopentadienyl titanium(III) complexes: A DFT study. The effect of counterion on the kinetics and mechanism of the process.” Organometallics, vol. 22, no. 13, May. 2003, pp. 2619-2629. https://pubs.acs.org/doi/10.1021/om0300629.
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