(E)-(Z) Selectivity in 2-Butene Copolymerization by Group 4 Metallocenes. A Combined Density Functional Theory and Molecular Mechanics Study
- 1 September 1999
- journal article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 121 (37) , 8651-8652
- https://doi.org/10.1021/ja9916308
Abstract
No abstract availableThis publication has 26 references indexed in Scilit:
- Potential Catalyst Deactivation Reaction in Homogeneous Ziegler−Natta Polymerization of Olefins: Formation of an Allyl IntermediateOrganometallics, 1998
- IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition statesJournal of Computational Chemistry, 1995
- Enantioselectivity in the Regioirregular Placements and Regiospecificity in the Isospecific Polymerization of Propene with Homogeneous Ziegler-Natta CatalystsJournal of the American Chemical Society, 1994
- C13Shift: a computer program for the prediction of carbon-13 NMR spectra based on an open set of additivity rulesJournal of Chemical Information and Computer Sciences, 1992
- A model for the homogeneous isospecific Ziegler-Natta polymerization of olefins: Enantioselectivity in the deuteration and deuteriooligomerization of 1-alkenesChirality, 1991
- Microstructure of isotactic polypropylene prepared with homogeneous catalysis: stereoregularity, regioregularity, and 1,3 insertionMacromolecules, 1988
- Asymmetric hydrooligomerization of propyleneJournal of the American Chemical Society, 1987
- Density-functional approximation for the correlation energy of the inhomogeneous electron gasPhysical Review B, 1986
- CHARMM: A program for macromolecular energy, minimization, and dynamics calculationsJournal of Computational Chemistry, 1983
- Carbon-13 Magnetic Resonance. II. Chemical Shift Data for the AlkanesJournal of the American Chemical Society, 1964