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Oxidative addition of methyl iodide to [Rh(PhCOCHCOPh)(CO)(P(OCH2)(3)CCH3)]: an experimental and computational study

Permanent lenke
https://hdl.handle.net/10037/25635
DOI
https://doi.org/10.2478/s11532-011-0137-0
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article.pdf (1.843Mb)
Publisert versjon (PDF)
Dato
2011-11-24
Type
Journal article
Tidsskriftartikkel
Peer reviewed

Forfatter
Erasmus, Johannes J. C.; Conradie, Jeanet
Sammendrag
The reaction rate of the oxidative addition and CO insertion steps of methyl iodide with [Rh(PhCOCHCOPh)(CO)(P(OCH2 ) 3 CCH3 )] are presented. Large negative experimental values for the activation entropy and results from a density functional theory computational chemistry study indicated trans addition of the CH3 I to [Rh(PhCOCHCOPh)(CO)(P(OCH2 ) 3 CCH3 )]. A study of the molecular orbitals gives insight into the flow of electrons during the oxidative addition reaction. CO insertion leads to a square pyramidal [Rh(PhCOCHCOPh) (P(OCH2 ) 3 CCH3 )(COCH3 )(I)] acyl product with the COCH3 moiety in the apical position. The strong electron donation of the P(OCH2 ) 3 CCH3 ligand accelerates the oxidation addition step of methyl iodide to [Rh(PhCOCHCOPh)(CO)(P(OCH2 ) 3 CCH3 )] by ca. 265 times faster (at 35°C) than that of the Monsanto catalyst, but inhibits the CO insertion step.
Forlag
De Gruyter
Sitering
Erasmus JJC, Conradie J. Oxidative addition of methyl iodide to [Rh(PhCOCHCOPh)(CO)(P(OCH2)(3)CCH3)]: an experimental and computational study. Central European Journal of Chemistry. 2012;10(1):256-266
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Copyright 2011 The Author(s)

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