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2012 | 10 | 1 | 256-266
Tytuł artykułu

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

Treść / Zawartość
Warianty tytułu
Języki publikacji
EN
Abstrakty
EN
The reaction rate of the oxidative addition and CO insertion steps of methyl iodide with [Rh(PhCOCHCOPh)(CO)(P(OCH2)3CCH3)] 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 CH3I to [Rh(PhCOCHCOPh)(CO)(P(OCH2)3CCH3)]. 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)3CCH3)(COCH3)(I)] acyl product with the COCH3 moiety in the apical position. The strong electron donation of the P(OCH2)3CCH3 ligand accelerates the oxidation addition step of methyl iodide to [Rh(PhCOCHCOPh)(CO)(P(OCH2)3CCH3)] by ca. 265 times faster (at 35°C) than that of the Monsanto catalyst, but inhibits the CO insertion step.
Słowa kluczowe
Wydawca

Czasopismo
Rocznik
Tom
10
Numer
1
Strony
256-266
Opis fizyczny
Daty
wydano
2012-02-01
online
2011-11-24
Twórcy
  • University of the Free State
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Bibliografia
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bwmeta1.element.-psjd-doi-10_2478_s11532-011-0137-0
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