Role of the Counteranion in the Reaction Mechanism of Propylene Polymerization Catalyzed by a (Pyridylamido)hafnium(IV) Complex
K Matsumoto
1
,
Masayoshi Takayanagi
1, 2, 3
,
S K Sankaran
1, 3
,
Nobuaki Koga
3, 4
,
Masataka Nagaoka
3, 4, 5
2
The
Center for Data Science Education and Research, Shiga University, 1-1-1
Banba, Hikone, Shiga 522-8522, Japan
|
Publication type: Journal Article
Publication date: 2018-01-12
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
We studied the stereoselective propylene polymerization catalyzed by the ion pair (IP) active species of (pyridylamido)hafnium(IV) complex, the catalyst. In particular, we focused on the role of the counteranion (CA) for the reaction mechanism of propylene insertion because it had never been investigated from the molecular point of view. First, we searched for a variety of IP configurations by the molecular dynamics (MD) method and quantum chemical calculation, and located the transition states (TSs) of propylene insertion. By comparing the CA-bound catalysts with the isolated ones, it was revealed that the manner of energetically favorable insertion is interestingly altered due to the location of the CA. Next, we showed that the CA is essential to determine the coordination structures of the Hf atom at transition state. Therefore, it was concluded that the role of the CA is critical to accurately control the polymerization mechanism. Finally, we proposed a synthesis experiment which would be advantageous...
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Total citations:
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Citations from 2025:
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(16.66%)
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GOST
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Matsumoto K. et al. Role of the Counteranion in the Reaction Mechanism of Propylene Polymerization Catalyzed by a (Pyridylamido)hafnium(IV) Complex // Organometallics. 2018. Vol. 37. No. 3. pp. 343-349.
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Matsumoto K., Takayanagi M., Sankaran S. K., Koga N., Nagaoka M. Role of the Counteranion in the Reaction Mechanism of Propylene Polymerization Catalyzed by a (Pyridylamido)hafnium(IV) Complex // Organometallics. 2018. Vol. 37. No. 3. pp. 343-349.
Cite this
RIS
Copy
TY - JOUR
DO - 10.1021/acs.organomet.7b00767
UR - https://doi.org/10.1021/acs.organomet.7b00767
TI - Role of the Counteranion in the Reaction Mechanism of Propylene Polymerization Catalyzed by a (Pyridylamido)hafnium(IV) Complex
T2 - Organometallics
AU - Matsumoto, K
AU - Takayanagi, Masayoshi
AU - Sankaran, S K
AU - Koga, Nobuaki
AU - Nagaoka, Masataka
PY - 2018
DA - 2018/01/12
PB - American Chemical Society (ACS)
SP - 343-349
IS - 3
VL - 37
SN - 0276-7333
SN - 1520-6041
ER -
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BibTex (up to 50 authors)
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@article{2018_Matsumoto,
author = {K Matsumoto and Masayoshi Takayanagi and S K Sankaran and Nobuaki Koga and Masataka Nagaoka},
title = {Role of the Counteranion in the Reaction Mechanism of Propylene Polymerization Catalyzed by a (Pyridylamido)hafnium(IV) Complex},
journal = {Organometallics},
year = {2018},
volume = {37},
publisher = {American Chemical Society (ACS)},
month = {jan},
url = {https://doi.org/10.1021/acs.organomet.7b00767},
number = {3},
pages = {343--349},
doi = {10.1021/acs.organomet.7b00767}
}
Cite this
MLA
Copy
Matsumoto, K., et al. “Role of the Counteranion in the Reaction Mechanism of Propylene Polymerization Catalyzed by a (Pyridylamido)hafnium(IV) Complex.” Organometallics, vol. 37, no. 3, Jan. 2018, pp. 343-349. https://doi.org/10.1021/acs.organomet.7b00767.