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DFT study of a model system for the dealkylation step catalyzed by AlkB

✍ Scribed by G. Andrés Cisneros

Book ID
107661899
Publisher
International Association of Scientists in the Interdisciplinary Areas
Year
2010
Tongue
English
Weight
400 KB
Volume
2
Category
Article
ISSN
1913-2751

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DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl3)(PH3)2 model catalyst
✍ Júlio C. S. da Silva; Roberta P. Dias; Wagner B. de Almeida; Willian R. Rocha 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 775 KB

## Abstract DFT calculations were carried out to study the full catalytic cycle for the hydroformylation of propene, catalyzed by the heterobimetallic model catalyst __trans__‐Pt(H)(PH~3~)~2~(SnCl~3~). Before the study of the full catalytic cycle, the performance of six pure GGA, one GGA with inclu