Iodo-methyl ligand exchange reaction in platinum complexes: A density functional study

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Abstract

A theoretical investigation at the gradient-corrected density functional (BP86) level of theory on the iodo-methyl ligand exchange reaction in platinum-diphosphine complexes is discussed. The reaction consists of two elementary steps: the oxidative addition of methyl-iodide, and reductive elimination of ethane from the intermediate Pt(bdpp)(CH3)3I complex which is the rate determining step with a free energy of activation of 19.5 kcal/mol in acetonitrile phase. The oxidative addition step takes place with SN2 mechanism via a transition state with a collinear arrangement of the I-CH3-Pt moiety.

Original languageEnglish
Pages (from-to)1852-1858
Number of pages7
JournalJournal of Organometallic Chemistry
Volume692
Issue number9
DOIs
Publication statusPublished - Apr 1 2007

Keywords

  • Density functional theory
  • Methyl-iodide
  • NBO analysis
  • Platinum-diphosphine complexes
  • S2 reaction

ASJC Scopus subject areas

  • Biochemistry
  • Inorganic Chemistry
  • Organic Chemistry
  • Physical and Theoretical Chemistry
  • Materials Chemistry
  • Materials Science (miscellaneous)
  • Chemical Engineering (miscellaneous)

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