| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394525 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
The mechanism of Pt(II)-catalyzed tandem reaction of propargylic ester has been studied using DFT calculations. Solvent effect on the reaction was explored using calculations that included a polarizable continuum model (PCM) for the solvent of toluene. Our theoretical calculations provide a mechanistic detail about the tandem reaction. Our calculated results suggest that the four-membered ring has been formed in IM3, which is different with intermediates state (III) proposed by She et al. The four-membered ring opening is the rate-determining step with a barrier of 18.31Â kcal/mol. The computational results are consistent with the experimental observations of She et al.
Graphical abstractDFT study on Pt(II)-catalyzed tandem reaction of propargylic ester.Download full-size imageHighlights⺠Our calculations provide a mechanistic detail about the tandem reaction of propargylic ester. ⺠The four-membered ring has been formed in IM3. ⺠The four-membered ring opening is the rate-determining step.
