Bulletin of the Korean Chemical Society

Korean Chemical Society (대한화학회)
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Extended H$\ddot{u}$ckel Calculations on the Oxidative Addition Reaction of $(TBA)_2Pt(CN)_4$ with Halogen

  • Ko, Jae-Jung (Department of Chemical Education, Korea National University of Education) ;
  • Park, Kuk-Tae (Department of Chemical Education, Korea National University of Education) ;
  • Lee, Ik-Choon (Department of Chemistry, Inha University) ;
  • Lee, Bon-Su (Department of Chemistry, Inha University)
  • Published : 1989.10.20
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Abstract

The mechanism on the oxidative addition reaction of $(TBA)_2\;Pt(CN)_4$ with $Cl_2$ has been studied by means of extended Huckel calculations. Among two possible mechanisms, computational calculations demonstrated that the linear approach of $Cl_2$ to a $Pt(CN)_4$ moiety is more favourable than three-centered transition state. From our calculations, the most stable process is that a $Pt(CN)_4$ moiety interacts with $Cl_2$ in the linear transition state and the cleavage of Cl-Cl bond in a coordinated halogen occurred spontaneously, giving rise to a trans product by back-attacking a $Pt(CN)_4Cl$ moiety by Cl. The process consists of the comparison in the stability of each intermediate with use of bonding and potential energy.

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