A DFT study of ethylene polymerization by zirconocene catalysts
Publication type: Journal Article
Publication date: 2000-07-01
scimago Q3
SJR: 0.305
CiteScore: 2.8
Impact factor: —
ISSN: 10665285, 15739171
General Chemistry
Abstract
A DFT study of ethylene polymerization by zirconocene catalysts was carried out. Stationary points corresponding to intermediates and transition states were located on the potential energy surface of the [Cp2ZrC2H5]++C2H4 model system. Three possible reaction mechanisms involving the formation of β-agostic complexes were considered. The energy and thermodynamic characteristics for different reaction pathways were calculated. Corresponding activation energies lie in the range 3.9–6.8 kcal mol−1.
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GOST
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Nifantev I. E. et al. A DFT study of ethylene polymerization by zirconocene catalysts // Russian Chemical Bulletin. 2000. Vol. 49. No. 7. pp. 1164-1173.
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Nifantev I. E., Ustynyuk L., Laikov D. A DFT study of ethylene polymerization by zirconocene catalysts // Russian Chemical Bulletin. 2000. Vol. 49. No. 7. pp. 1164-1173.
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RIS
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TY - JOUR
DO - 10.1007/BF02495756
UR - http://link.springer.com/10.1007/BF02495756
TI - A DFT study of ethylene polymerization by zirconocene catalysts
T2 - Russian Chemical Bulletin
AU - Nifantev, I E
AU - Ustynyuk, L.Yu.
AU - Laikov, D.N.
PY - 2000
DA - 2000/07/01
PB - Springer Nature
SP - 1164-1173
IS - 7
VL - 49
SN - 1066-5285
SN - 1573-9171
ER -
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BibTex (up to 50 authors)
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@article{2000_Nifantev,
author = {I E Nifantev and L.Yu. Ustynyuk and D.N. Laikov},
title = {A DFT study of ethylene polymerization by zirconocene catalysts},
journal = {Russian Chemical Bulletin},
year = {2000},
volume = {49},
publisher = {Springer Nature},
month = {jul},
url = {http://link.springer.com/10.1007/BF02495756},
number = {7},
pages = {1164--1173},
doi = {10.1007/BF02495756}
}
Cite this
MLA
Copy
Nifantev, I. E., et al. “A DFT study of ethylene polymerization by zirconocene catalysts.” Russian Chemical Bulletin, vol. 49, no. 7, Jul. 2000, pp. 1164-1173. http://link.springer.com/10.1007/BF02495756.