How does methanol assist the hydrogen transfer in Pd-catalyzed cyclocarbonylation of allylic alcohols? insights from a DFT study

Mawia Hassan*, Xin Zhang, Wenchao Zhang, Xiaojia Guo, Biaohua Chen, Ming Lei

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)

Abstract

The carbonylation mechanisms of allylic alcohol catalyzed by [PdHCl(bppm)] complex were studied using a density functional theory (DFT) method. The results indicate that the catalytic cycle consists of three main steps: alkene insertion, CO insertion, and hydrogen transfer and product elimination. Pathways with a Pd(II) character are more favorable than that with Pd(IV) character. Methanol serves as the proton shuttle in carbonylation and reduces the energy barrier by 15.4 kcal mol1 below that without methanol assistance.

Original languageEnglish
Pages (from-to)693-695
Number of pages3
JournalChemistry Letters
Volume41
Issue number7
DOIs
Publication statusPublished - 2012
Externally publishedYes

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