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Misawa, Nana, Matsumoto, Kentaro, Suzuki, Yuichi, Saha, Soumen, Koga, Nobuaki, Nagaoka, Masataka (2023) (Pyridylamido)Hf(IV)-Catalyzed 1-Octene Polymerization Reaction Interwoven with the Structural Dynamics of the Ion-Pair-Active Species: Bridging from Microscopic Simulation to Chemical Kinetics with the Red Moon Method. The Journal of Physical Chemistry B, 127 (5) 1209-1218 doi:10.1021/acs.jpcb.2c07296

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Reference TypeJournal (article/letter/editorial)
Title(Pyridylamido)Hf(IV)-Catalyzed 1-Octene Polymerization Reaction Interwoven with the Structural Dynamics of the Ion-Pair-Active Species: Bridging from Microscopic Simulation to Chemical Kinetics with the Red Moon Method
JournalThe Journal of Physical Chemistry B
AuthorsMisawa, NanaAuthor
Matsumoto, KentaroAuthor
Suzuki, YuichiAuthor
Saha, SoumenAuthor
Koga, NobuakiAuthor
Nagaoka, MasatakaAuthor
Year2023 (February 9)Volume127
Issue5
PublisherAmerican Chemical Society (ACS)
DOIdoi:10.1021/acs.jpcb.2c07296Search in ResearchGate
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Mindat Ref. ID15698475Long-form Identifiermindat:1:5:15698475:3
GUID0
Full ReferenceMisawa, Nana, Matsumoto, Kentaro, Suzuki, Yuichi, Saha, Soumen, Koga, Nobuaki, Nagaoka, Masataka (2023) (Pyridylamido)Hf(IV)-Catalyzed 1-Octene Polymerization Reaction Interwoven with the Structural Dynamics of the Ion-Pair-Active Species: Bridging from Microscopic Simulation to Chemical Kinetics with the Red Moon Method. The Journal of Physical Chemistry B, 127 (5) 1209-1218 doi:10.1021/acs.jpcb.2c07296
Plain TextMisawa, Nana, Matsumoto, Kentaro, Suzuki, Yuichi, Saha, Soumen, Koga, Nobuaki, Nagaoka, Masataka (2023) (Pyridylamido)Hf(IV)-Catalyzed 1-Octene Polymerization Reaction Interwoven with the Structural Dynamics of the Ion-Pair-Active Species: Bridging from Microscopic Simulation to Chemical Kinetics with the Red Moon Method. The Journal of Physical Chemistry B, 127 (5) 1209-1218 doi:10.1021/acs.jpcb.2c07296
In(2023, February) The Journal of Physical Chemistry B Vol. 127 (5) American Chemical Society (ACS)

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Misawa, Nana, Suzuki, Yuichi, Matsumoto, Kentaro, Saha, Soumen, Koga, Nobuaki, Nagaoka, Masataka (2021) Atomistic Simulation of the Polymerization Reaction by a (Pyridylamido)hafnium(IV) Catalyst: Counteranion Influence on the Reaction Rate and the Living Character of the Catalytic System. The Journal of Physical Chemistry B, 125 (5) 1453-1467 doi:10.1021/acs.jpcb.0c10977
Kanesato, Shuhei, Yasoshima, Katsuhisa, Misawa, Nana, Matsumoto, Kentaro, Suzuki, Yuichi, Koga, Nobuaki, Nagaoka, Masataka (2023) Atomistic Chemical Elucidation of the Higher-Rate Reaction Mechanism in Hf-Pyridyl Amido-Catalyzed Copolymerization of Ethene and 1-Octene: Application of Red Moon Simulation with Polymer Propagation Diagrams. The Journal of Physical Chemistry B, 127 (36) 7735-7747 doi:10.1021/acs.jpcb.3c03966
Matsumoto, Kentaro, Takayanagi, Masayoshi, Suzuki, Yuichi, Koga, Nobuaki, Nagaoka, Masataka (2019) Atomistic chemical computation of Olefin polymerization reaction catalyzed by (pyridylamido)hafnium(IV) complex: Application of Red Moon simulation. Journal of Computational Chemistry, 40 (2). 421-429 doi:10.1002/jcc.25707
Misawa, Nana, Suzuki, Yuichi, Saha, Soumen, Koga, Nobuaki, Nagaoka, Masataka (2021) Theoretical Elucidation of the Effect of Counteranions on the Olefin Polymerization Activity of (Pyridylamido)Hf(IV) Catalyst by QM and REMD Studies: MeB(C6F5)3– versus B(C6F5)4–. Organometallics, 40 (1) 48-62 doi:10.1021/acs.organomet.0c00698
Kanesato, Shuhei, Yasoshima, Katsuhisa, Matsumoto, Kentaro, Misawa, Nana, Suzuki, Yuichi, Koga, Nobuaki, Nagaoka, Masataka (2024) Atomistic Simulation of Hf-Pyridyl Amido-Catalyzed Chain Transfer Alkene Polymerization Reaction and Its Machine Learning for Extraction of Essential Descriptors: Effect of Microscopic Steric Hindrance on the Monomer Insertion Process. The Journal of Physical Chemistry B, 128 (25) 6178-6188 doi:10.1021/acs.jpcb.4c01303
Matsumoto, Kentaro; Misawa, Nana; Kanesato, Shuhei; Nagaoka, Masataka (2025) Atomistic simulation of olefin polymerization reaction by organometallic catalyst: significant role of microscopic structural dynamics of (pyridylamido) Hf(IV) complex in catalytic reactivity. Frontiers in Chemistry, 13. doi:10.3389/fchem.2025.1618025
Saha, Soumen, Takayanagi, Masayoshi, Matsumoto, Kentaro, Sankaran, Sandhya Karakkadparambil, Tanaka, Yuichi, Koga, Nobuaki, Nagaoka, Masataka (2018) Probing the Most Stable Isomer of Zirconium Bis(phenoxy-imine) Cation: A Computational Investigation. The Journal of Physical Chemistry A, 122 (8). 2198-2208 doi:10.1021/acs.jpca.7b10999
Matsumoto, Kentaro, Sandhya, Karakkadparambil Sankaran, Takayanagi, Masayoshi, Koga, Nobuaki, Nagaoka, Masataka (2016) An Active Site Opening Mechanism in a (Pyridylamide)hafnium(IV) Ion Pair Catalyst: An Associative Mechanism. Organometallics, 35. 4099-4105 doi:10.1021/acs.organomet.6b00804
Matsumoto, K., Takayanagi, M., Sankaran, S. K., Koga, N., Nagaoka, M. (2018) Role of the Counteranion in the Reaction Mechanism of Propylene Polymerization Catalyzed by a (Pyridylamido)hafnium(IV) Complex. Organometallics, 37. 343-349 doi:10.1021/acs.organomet.7b00767
Rao, Zizhen, Takayanagi, Masayoshi, Nagaoka, Masataka (2022) Verification for Temperature Dependence of Tacticity in Polystyrene Radical Polymerization with the Combination of Reaction Pathway Analysis and Red Moon Methodology. The Journal of Physical Chemistry B, 126 (28) 5343-5350 doi:10.1021/acs.jpcb.2c02767
Takayanagi, Masayoshi, Ito, Shoko, Matsumoto, Kentaro, Nagaoka, Masataka (2016) Formation of Reactant Complex Structure for Initiation Reaction of Lactone Ring-Opening Polymerization by Cooperation of Multiple Cyclodextrin. The Journal of Physical Chemistry B, 120 (29). 7174-7181 doi:10.1021/acs.jpcb.6b04372
 
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