Theoretical Study of the Mechanism of CO and Acetylene
Migratory Insertions into Pt–Cp* Bonds
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Abstract
Density
functional theory computation for the reaction of Cp*Pt(CO)I
with PMe<sub>3</sub> indicates that insertion of CO into the Pt–Cp*
bond of Cp*Pt(CO)(PMe<sub>3</sub>)I proceeds via interaction of a
π orbital of Cp* with a π* orbital of CO. A similar pathway
is predicted for an insertion reaction of the acetylene complex Cp*Pt(C<sub>2</sub>H<sub>2</sub>)(PMe<sub>3</sub>)I. The conventional mechanism
for CO and acetylene insertions, involving direct insertion into the
Pt–C bond, is shown to be inoperative in this system
