An ab initio MO study on ethylene and propylene insertion into the titanium-methyl bond in CH3TiCl2+ as a model of homogeneous olefin polymerization
Тип публикации: Journal Article
Дата публикации: 1992-03-01
SCImago Q1
Tоп 10% SCImago
WOS Q1
БС1
SJR: 5.491
CiteScore: 22.5
Impact factor: 15.6
ISSN: 00027863, 15205126
General Chemistry
Catalysis
Biochemistry
Colloid and Surface Chemistry
Краткое описание
As a model of olefin polymerization by a homogeneous Ziegler-Natta catalyst, the mechanism of the insertion reaction of ethylene and propylene into CH 3 TiCl 2 + has been studied by the ab initio MO method. The structures of the reactant, the intermediate, the transition state, and the product have been optimized with the RHF/3-21G (Ti:MIDI4) method. The transition state is four-centered and is slightly nonplanar to avoid C-H bond eclipsing. In the product strong C β -C γ and C-H agostic interactions take place to donate electrons to Ti vacant d orbitals
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Kawamura-Kuribayashi H., Koga N., Morokuma K. An ab initio MO study on ethylene and propylene insertion into the titanium-methyl bond in CH3TiCl2+ as a model of homogeneous olefin polymerization // Journal of the American Chemical Society. 1992. Vol. 114. No. 7. pp. 2359-2366.
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Kawamura-Kuribayashi H., Koga N., Morokuma K. An ab initio MO study on ethylene and propylene insertion into the titanium-methyl bond in CH3TiCl2+ as a model of homogeneous olefin polymerization // Journal of the American Chemical Society. 1992. Vol. 114. No. 7. pp. 2359-2366.
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TY - JOUR
DO - 10.1021/ja00033a010
UR - https://doi.org/10.1021/ja00033a010
TI - An ab initio MO study on ethylene and propylene insertion into the titanium-methyl bond in CH3TiCl2+ as a model of homogeneous olefin polymerization
T2 - Journal of the American Chemical Society
AU - Kawamura-Kuribayashi, Hiroshi
AU - Koga, Nobuaki
AU - Morokuma, Keiji
PY - 1992
DA - 1992/03/01
PB - American Chemical Society (ACS)
SP - 2359-2366
IS - 7
VL - 114
SN - 0002-7863
SN - 1520-5126
ER -
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@article{1992_Kawamura-Kuribayashi,
author = {Hiroshi Kawamura-Kuribayashi and Nobuaki Koga and Keiji Morokuma},
title = {An ab initio MO study on ethylene and propylene insertion into the titanium-methyl bond in CH3TiCl2+ as a model of homogeneous olefin polymerization},
journal = {Journal of the American Chemical Society},
year = {1992},
volume = {114},
publisher = {American Chemical Society (ACS)},
month = {mar},
url = {https://doi.org/10.1021/ja00033a010},
number = {7},
pages = {2359--2366},
doi = {10.1021/ja00033a010}
}
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MLA
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Kawamura-Kuribayashi, Hiroshi, et al. “An ab initio MO study on ethylene and propylene insertion into the titanium-methyl bond in CH3TiCl2+ as a model of homogeneous olefin polymerization.” Journal of the American Chemical Society, vol. 114, no. 7, Mar. 1992, pp. 2359-2366. https://doi.org/10.1021/ja00033a010.
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