Abstract
On the basis of Templeton's experiment (West, N. M. ;et al. Organometallics 2008, 27, 5252), the mechanisms of the main and the side reactions between (Cl-nacnac)Pt(H) (Cl-nacnac: bis(N-aryl)-β-diiminate) and a terminal alkyne were investigated by density functional theory. Our study shows that the 1, 2-insertion of t-BuC≡CH into the Pt―H bond generates the main products and that C-C bond formation is the rate-determining step. The 2, 1-insertion of t-BuC≡CH into the Pt-H bond generates the byproducts and alkyne insertion is the rate-determining step. Based on the mechanisms of the main and side reactions the presence of the main product and the by-product could be explained. We found that the main product is thermodynamically controlled while the side product is kinetically controlled.
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