Energetic, Structural, and Dynamic Aspects of Ethylene Polymerization Mediated by Homogeneous Single-Site “Constrained Geometry Catalysts” in the Presence of Cocatalyst and Solvation: An Investigation at the ab Initio Quantum Chemical Level
- 12 November 2002
- journal article
- research article
- Published by American Chemical Society (ACS) in Organometallics
- Vol. 21 (25) , 5594-5612
- https://doi.org/10.1021/om0207764
Abstract
No abstract availableKeywords
This publication has 100 references indexed in Scilit:
- Borane Chain Transfer Agent in Metallocene-Mediated Olefin Polymerization. Synthesis of Borane-Terminated Polyethylene and Diblock Copolymers Containing Polyethylene and Polar PolymerJournal of the American Chemical Society, 1999
- Termination, Isomerization, and Propagation Reactions during Ethene Polymerization Catalyzed by Cp2Zr−R+ and Cp*2Zr−R+. An Experimental and Theoretical InvestigationMacromolecules, 1998
- Highly Electrophilic Olefin Polymerization Catalysts. Counteranion and Solvent Effects on Constrained Geometry Catalyst Ion Pair Structure and ReactivityJournal of the American Chemical Society, 1998
- Sterically Encumbered (Perfluoroaryl) Borane and Aluminate Cocatalysts for Tuning Cation−Anion Ion Pair Structure and Reactivity in Metallocene Polymerization Processes. A Synthetic, Structural, and Polymerization StudyJournal of the American Chemical Society, 1998
- A Unified View of Ethylene Polymerization by d0 and d0fn Transition Metals. Part 2: Chain PropagationJournal of the American Chemical Society, 1998
- Mechanisms of Propagation and Termination Reactions in Classical Heterogeneous Ziegler−Natta Catalytic Systems: A Nonlocal Density Functional StudyJournal of the American Chemical Society, 1998
- Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab Initio Molecular DynamicsJournal of the American Chemical Society, 1998
- A Dynamical Density Functional Study on the Reaction of Ethylene with Cp2Zr(C2H5)+Journal of the American Chemical Society, 1996
- Reaction of (Butadiene)zirconocene with Tris(pentafluorophenyl)borane—A Novel Way of Generating Methylalumoxane‐Free Homogeneous Ziegler‐Type CatalystsAngewandte Chemie International Edition in English, 1995
- Homogeneous metallocene-methylaluminoxane catalyst systems for ethylene polymerizationProgress in Polymer Science, 1995