DFT Study of Ethylene Polymerization by Zirconocene−Boron Catalytic Systems. Effect of Counterion on the Kinetics and Mechanism of the Process
- 14 November 2001
- journal article
- research article
- Published by American Chemical Society (ACS) in Organometallics
- Vol. 20 (25) , 5375-5393
- https://doi.org/10.1021/om010067a
Abstract
No abstract availableKeywords
This publication has 44 references indexed in Scilit:
- Study on the Activity of Constrained Geometry MetallocenesMacromolecular Theory and Simulations, 2001
- Significant Zirconium−Alkyl Group Effects on Ion Pair Formation Thermodynamics and Structural Reorganization Dynamics in Zirconocenium AlkylsOrganometallics, 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
- First Principles Molecular Dynamics Study of Ziegler−Natta Heterogeneous CatalysisJournal 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
- A Unified View of Ethylene Polymerization by d0 and d0fn Transition Metals. 1. Precursor Compounds and Olefin Uptake EnergeticsOrganometallics, 1998
- A Dynamical Density Functional Study on the Reaction of Ethylene with Cp2Zr(C2H5)+Journal of the American Chemical Society, 1996
- An ab initio MO and MM study of homogeneous olefin polymerization with silylene-bridged zirconocene catalyst and its regio- and stereoselectivityJournal of the American Chemical Society, 1992
- Structure and chemistry of bis(cyclopentadienyl)-MLn complexesJournal of the American Chemical Society, 1976