The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization: A Combined Density Functional Theory and Molecular Mechanics Study
- 1 July 1997
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of the American Chemical Society
- Vol. 119 (26) , 6177-6186
- https://doi.org/10.1021/ja970226a
Abstract
No abstract availableKeywords
This publication has 41 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
- Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)TiR+. 1. Resting States and Chain PropagationJournal of the American Chemical Society, 1996
- Relativistic Effects on Metal-Ligand Bond Strengths in .pi.-Complexes: Quasi-Relativistic Density Functional Study of M(PH3)2X2 (M = Ni, Pd, Pt; X2 = O2, C2H2, C2H4) and M(CO)4(C2H4) (M = Fe, Ru, Os)Inorganic Chemistry, 1995
- Density Functional Study of Ethylene Dimerization by (Acetylacetonato)nickel HydrideInorganic Chemistry, 1994
- First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic EffectsThe Journal of Physical Chemistry, 1994
- Density functional transition states of organic and organometallic reactionsThe Journal of Chemical Physics, 1994
- Predicted structure selectivity trends: propylene polymerization with substituted rac-(1,2-ethylenebis(.eta.5-indenyl))zirconium(IV) catalystsJournal of the American Chemical Society, 1993
- A density functional study on the strength of the metal bonds in Co2(CO)8 and Mn2(CO)10 and the metal-hydrogen and metal-carbon bonds in R-Mn(CO)5 and R-Co(CO)4Journal of the American Chemical Society, 1993
- 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