Abstract
We have used density functional theory to study palladium-based catalysts commonly used for the polymerization of norbornene derivatives with an ester group. Exo-exo, exo-endo, and endo-endo isomers of catalyst complexes were investigated; the endo-endo isomer was the most stable and inactive due to an intramolecular interaction between Pd and O of the carbonyl group. Phosphine groups are effective in minimizing the Pd-O interaction in the endo-endo isomer and P(C6H11 3 was found to be the most efficient reagent. The intramolecular Pd-O interactions were estimated using model complexes, and it was demonstrated that they play a crucial role in stabilizing the endo-endo isomer.
Original language | English |
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Pages (from-to) | 304-307 |
Number of pages | 4 |
Journal | Journal of Molecular Modeling |
Volume | 9 |
Issue number | 5 |
DOIs | |
State | Published - 2003 |
Keywords
- Catalyst
- Density functional theory
- Intramolecular interaction
- Norbornene derivatives