Propene Polymerization with the Isospecific, Highly Regioselective rac-Me2C(3-t-Bu-1-Ind)2ZrCl2/MAO Catalyst. 2. Combined DFT/MM Analysis of Chain Propagation and Chain Release Reactions
- 11 April 2001
- journal article
- Published by American Chemical Society (ACS) in Organometallics
- Vol. 20 (10) , 1918-1931
- https://doi.org/10.1021/om000680e
Abstract
No abstract availableThis publication has 68 references indexed in Scilit:
- Roothaan-Hartree-Fock-Slater atomic wave functions: Single-zeta, double-zeta, and extended Slater-type basis sets for 87Fr-103LrPublished by Elsevier ,2004
- Propene Polymerization with the Isospecific, Highly Regiospecificrac-Me2C(3-t-Bu-1-Ind)2ZrCl2/MAO Catalyst. 1. Influence of Hydrogen on Initiation and Propagation: Experimental Detection and Theoretical Investigation of 2,1 Propene Insertion into the Zr−H Bond1Organometallics, 1999
- Highly Electrophilic Olefin Polymerization Catalysts. Counteranion and Solvent Effects on Constrained Geometry Catalyst Ion Pair Structure and ReactivityJournal of the American Chemical Society, 1998
- Highly Regiospecific Zirconocene Catalysts for the Isospecific Polymerization of PropeneJournal 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
- Propene Polymerization Promoted by C2-Symmetric Metallocene Catalysts: From Atactic to Isotactic Polypropene in Consequence of an Isotope EffectJournal of the American Chemical Society, 1996
- Why Is .beta.-Me Elimination Only Observed in d0 Early-Transition-Metal Complexes? An Organometallic Hyperconjugation Effect with Consequences for the Termination Step in Ziegler-Natta CatalysisOrganometallics, 1994
- On the Mechanism of Oligomerization of Propylene by (C5Me5)2MCl2/Methylalumoxane Catalysts (M = Zr, Hf)Chemistry Letters, 1991
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983
- Asymmetric synthesis. Asymmetric catalytic hydrogenation using chiral chelating six-membered ring diphosphinesJournal of the American Chemical Society, 1981