[HTML][HTML] Reversible trans-alkylation mechanisms at homogeneous catalytic systems investigated by a combined DFT and ASM-NEDA approach

R Zunino, D Luise, V Barone, C De Rosa, G Talarico - Molecular Catalysis, 2023 - Elsevier
We studied the reversible trans-alkylation (s) mechanism for the chain shuttling process by
means of density functional theory (DFT) calculations combined with% V Bur steric maps …

Ion pairing in transition metal catalyzed olefin polymerization

F Zaccaria, L Sian, C Zuccaccia, A Macchioni - Advances in Organometallic …, 2020 - Elsevier
Ion pairing is known to play a key role in stoichiometric and catalytic reactions mediated by
charged transition metal complexes, especially when they are conducted in low-polar …

Phenyl-Terminated Polyolefins via Living Coordinative Chain Transfer Polymerization with ZnPh2 as a Chain Transfer Agent

MA Wallace, AA Burkey, LR Sita - ACS Catalysis, 2021 - ACS Publications
Living coordinative chain transfer polymerization (LCCTP) of α-olefins, including propene, 1-
hexene, 1-decene, and 4-methyl-1-pentene, using the Hf pre-initiator 1, the borate co …

Synthesis of long-chain branched polyolefins by coordinative chain transfer polymerization

HJ Lee, JW Baek, TJ Kim, HS Park, SH Moon… - …, 2019 - ACS Publications
Synthesis of long-chain branched polymers has been a crucial concern in the polyolefin
industry. In this study, a method to produce long-chain branches (LCBs) in coordinative …

Et3Al and Et2Zn cooperatively enhanced Ti catalyzed ethylene coordinative chain transfer polymerization

B Zhu, XS Ning, P Li, B Zhang, L Ji, Y Gao, YY Zhou… - Journal of …, 2024 - Elsevier
Developing olefin polymerization catalytic systems for both high activity and high chain
transfer efficiency by using coordinative chain transfer polymerization (CCTP) is critical for …

Quantitative validation of the living coordinative chain-transfer polymerization of 1-Hexene using chromophore quench labeling

ES Cueny, LR Sita, CR Landis - Macromolecules, 2020 - ACS Publications
In this report, we apply the chromophore quench-labeling (CQL) technique to living,
homogeneous polymerization catalysts and living coordinative chain-transfer polymerization …

Multi-State Living Degenerative and Chain Transfer Coordinative Polymerization of α-Olefins via Sub-Stoichiometric Activation

MA Wallace, LR Sita - ACS Catalysis, 2021 - ACS Publications
Sub-stoichiometric activation of a transition-metal pre-initiator by a borate coinitiator in the
presence of excess equivalents of a single or two different types of main-group-metal alkyls …

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 …

N Misawa, Y Suzuki, S Saha, N Koga… - Organometallics, 2020 - ACS Publications
1-Octene insertion reaction by the cationic active species of (pyridylamido) Hf (IV) catalyst
(HfCat+) was investigated, focusing on the effect of the counteranions (CAs), MeB (C6F5) 3 …

Iron (ii)-folded single-chain nanoparticles: a metalloenzyme mimicking sustainable catalyst for highly enantioselective sulfa-Michael addition in water

W Wang, J Wang, S Li, C Li, R Tan, D Yin - Green Chemistry, 2020 - pubs.rsc.org
Metalloenzyme is a source of inspiration for chemists who attempt to create versatile
synthetic catalysts for aqueous catalysis. Herein, we impart metalloenzyme-like …

The hafnium-pyridyl amido-catalyzed copolymerization of ethene and 1-octene: How small amounts of ethene impact catalysis

ES Cueny, CR Landis - ACS Catalysis, 2019 - ACS Publications
Copolymerization of ethene and 1-octene is catalyzed by the Hf-pyridyl amido complex used
in chain-shuttling polymerization. Active site counts and the molar mass distribution of …