DFT study of the full catalytic cycle fo
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JΓΊlio C. S. da Silva; Roberta P. Dias; Wagner B. de Almeida; Willian R. Rocha
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Article
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2010
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John Wiley and Sons
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English
β 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__βPt(H)(PH~3~)~2~(SnCl~3~). Before the study of the full catalytic cycle, the performance of six pure GGA, one GGA with inclu