Theoretical investigation of the Ziegler-Natta catalysis in heterogeneous conditions
| Autor: | A. Markovits, C. Minot |
|---|---|
| Rok vydání: | 2002 |
| Předmět: |
biology
chemistry.chemical_element Natta Condensed Matter Physics biology.organism_classification Atomic and Molecular Physics and Optics Catalysis chemistry Computational chemistry Ab initio quantum chemistry methods Oxidation state Cluster (physics) Physical and Theoretical Chemistry Titanium atom Titanium |
| Zdroj: | International Journal of Quantum Chemistry. 89:389-396 |
| ISSN: | 1097-461X 0020-7608 |
| DOI: | 10.1002/qua.10268 |
| Popis: | We present ab initio calculations on the Ziegler-Natta catalysis in heterogeneous conditions. Both cluster and periodic models with different basis sets have been used to explain the chemical reactivity of the various species that are involved. In heterogeneous conditions, several parameters contribute to the catalysis: the oxidation state of the titanium atom, the structure of the titanium site, the interaction with the support, MgCl 2 , and the cocatalyst, AlR 3 . This article yields to a synthetic view of the catalytic activity. |
| Databáze: | OpenAIRE |
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