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

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...

Full description

Saved in:
Bibliographic Details
Published inJournal of molecular modeling Vol. 9; no. 5; pp. 304 - 307
Main Authors Kim, Kyoung Hoon, Han, Young-Kyu, Lee, Sang Uuk, Chun, Sung-Ho, Ok, Jong Hoa
Format Journal Article
LanguageEnglish
Published Germany 01.10.2003
Subjects
Bridged Bicyclo Compounds - chemistry
Catalysis
Drug Design
Esters - chemistry
Isomerism
Methylation
Molecular Conformation
Polymers - chemistry
Online AccessGet full text

Cover

More Information
Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
content type line 23
ISSN:1610-2940
0948-5023
DOI:10.1007/s00894-003-0132-2