Consideration of an activity of the metallocene catalyst by using molecular mechanics, molecular dynamics and QSAR
- 1 March 1999
- journal article
- Published by Elsevier in Computational and Theoretical Polymer Science
- Vol. 9 (1) , 41-46
- https://doi.org/10.1016/s1089-3156(98)00051-8
Abstract
No abstract availableKeywords
This publication has 34 references indexed in Scilit:
- Ethylene polymerization with homogeneous Ziegler‐Natta catalysts: theoretical study on the role of ion pairs in the polymerization mechanismMacromolecular Rapid Communications, 1997
- A Density Functional Study of Ethylene Insertion into the M-CH3 Bond of the Constrained Geometry Catalysts [(SiH2-C5H4-NH)MCH3]+ (M = Ti, Zr, Hf) and (SiH2-C5H4-NH)TiCH3Organometallics, 1995
- Ethylene insertion in the homogeneous Ziegler-Natta catalysis: an ab initio investigation on a correlated levelJournal of the American Chemical Society, 1994
- A Density Functional Study of Chain Growing and Chain Terminating Steps in Olefin Polymerization by Metallocene and Constrained Geometry CatalystsOrganometallics, 1994
- A theoretical investigation of the fundamental steps in Ziegler-Natta catalysis: a comparison of density functional, Hartree-Fock, and second-order Moeller-Plesset perturbation theoriesThe Journal of Physical Chemistry, 1994
- Theoretical Studies of Ziegler-Natta Catalysis: Structural Variations and Tacticity ControlJournal of the American Chemical Society, 1994
- 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
- Ziegler-Natta catalysis. A theoretical study of the isotactic polymerization of propyleneJournal of the American Chemical Society, 1992
- Metallacarboranes as labile anions for ionic zirconocene olefin polymerization catalystsOrganometallics, 1992
- An ab initio MO study on ethylene and propylene insertion into the titanium-methyl bond in CH3TiCl2+ as a model of homogeneous olefin polymerizationJournal of the American Chemical Society, 1992