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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 10, Number 5
BKCSDE 10(5)
May 20, 1989 

 
Title
Extended Huckel Calculations on the Oxidative Addition Reaction of (TBA)2Pt(CN)4 with Halogen
Author
Jaejung Ko*, Kuk-Tae Park, Ikchoon Lee, Bon-Su Lee
Keywords
Abstract
The mechanism on the oxidative addition reaction of (TBA)2PtCN)4with Cl2 has been studied by means of extended Huckel calculations. Among two possible mechanisms, computational calculations demonstrated that the linear approach of Cl2 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 Cl2 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.
Page
443 - 447
Full Text
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