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dc.contributor.authorErasmus, Johannes J. C.
dc.contributor.authorConradie, Jeanet
dc.date.accessioned2022-06-29T06:31:32Z
dc.date.available2022-06-29T06:31:32Z
dc.date.issued2011-11-24
dc.description.abstractThe reaction rate of the oxidative addition and CO insertion steps of methyl iodide with [Rh(PhCOCHCOPh)(CO)(P(OCH<sub>2</sub> ) <sub>3</sub> CCH<sub>3</sub> )] 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 CH<sub>3</sub> I to [Rh(PhCOCHCOPh)(CO)(P(OCH<sub>2</sub> ) <sub>3</sub> CCH<sub>3</sub> )]. 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(OCH<sub>2</sub> ) <sub>3</sub> CCH<sub>3</sub> )(COCH<sub>3</sub> )(I)] acyl product with the COCH<sub>3</sub> moiety in the apical position. The strong electron donation of the P(OCH<sub>2</sub> ) <sub>3</sub> CCH<sub>3</sub> ligand accelerates the oxidation addition step of methyl iodide to [Rh(PhCOCHCOPh)(CO)(P(OCH<sub>2</sub> ) <sub>3</sub> CCH<sub>3</sub> )] by ca. 265 times faster (at 35°C) than that of the Monsanto catalyst, but inhibits the CO insertion step.en_US
dc.identifier.citationErasmus 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):256-266en_US
dc.identifier.cristinIDFRIDAID 919265
dc.identifier.doi10.2478/s11532-011-0137-0
dc.identifier.issn1895-1066
dc.identifier.issn1644-3624
dc.identifier.urihttps://hdl.handle.net/10037/25635
dc.language.isoengen_US
dc.publisherDe Gruyteren_US
dc.relation.journalCentral European Journal of Chemistry
dc.rights.accessRightsopenAccessen_US
dc.rights.holderCopyright 2011 The Author(s)en_US
dc.titleOxidative addition of methyl iodide to [Rh(PhCOCHCOPh)(CO)(P(OCH2)(3)CCH3)]: an experimental and computational studyen_US
dc.type.versionpublishedVersionen_US
dc.typeJournal articleen_US
dc.typeTidsskriftartikkelen_US
dc.typePeer revieweden_US


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