New catalyst design for polymerization of norbornene esters by reducing intramolecular interaction

Kyoung Hoon Kim, Young Kyu Han, Sang Uuk Lee, Sung Ho Chun, Jong Hoa Ok

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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 languageEnglish
Pages (from-to)304-307
Number of pages4
JournalJournal of Molecular Modeling
Volume9
Issue number5
DOIs
StatePublished - 2003

Keywords

  • Catalyst
  • Density functional theory
  • Intramolecular interaction
  • Norbornene derivatives

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