Structure and reactivity of aluminium amidinates in olefin polymerisation
| Autor: | Eckhard Koglin, Robert J. Meier |
|---|---|
| Rok vydání: | 2003 |
| Předmět: |
Reaction mechanism
Olefin fiber General Computer Science General Physics and Astronomy chemistry.chemical_element General Chemistry Catalysis Computational Mathematics Molecular dynamics chemistry Polymerization Mechanics of Materials Aluminium Computational chemistry Organic chemistry General Materials Science Density functional theory Reactivity (chemistry) |
| Zdroj: | Computational Materials Science. 27:133-137 |
| ISSN: | 0927-0256 |
| DOI: | 10.1016/s0927-0256(02)00437-8 |
| Popis: | Using density functional theory calculations we have studied ethylene polymerisation activity of experimentally studied aluminium amidinate homogeneous catalysts. We confirm an earlier picture for the amidinates that finite temperature effects need to be considered to rationalize catalytic activity. Static calculations do not provide any explanation for the experimentally observed activity. The tendency to form dinuclear complexes of various kinds makes this class of species rich in chemistry. The inadequacy of quantum calculations to provide accurate barriers for β-hydrogen transfer for the real experimental systems, however, renders these systems also as computationally difficult and a challenge for future studies. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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