New catalyst design for polymerization of norbornene esters by reducing intramolecular interaction
- Authors
- Kim, Kyoung Hoon; Han, Young-Kyu; Lee, Sang Uck; Chun, Sung-Ho; Ok, Jong Hoa
- Issue Date
- Jul-2003
- Publisher
- Springer Verlag
- Keywords
- Catalyst; Density functional theory; Intramolecular interaction; Norbornene derivatives
- Citation
- Journal of Molecular Modeling, v.9, no.5, pp 304 - 307
- Pages
- 4
- Indexed
- SCIE
SCOPUS
- Journal Title
- Journal of Molecular Modeling
- Volume
- 9
- Number
- 5
- Start Page
- 304
- End Page
- 307
- URI
- https://scholarworks.bwise.kr/erica/handle/2021.sw.erica/110316
- DOI
- 10.1007/s00894-003-0132-2
- ISSN
- 1610-2940
0948-5023
- 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.
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