posted on 2024-02-29, 04:32authored byWentao Guo, Dean J. Tantillo
A special type of C–H functionalization
can be achieved
through C–H insertion combined with Cope rearrangement (CHCR)
in the presence of dirhodium catalysts. This type of reaction was
studied using density functional theory and ab initio molecular dynamics simulations, the results of which pointed to
the dynamic origins of low yields observed in some experiments. These
studies not only reveal intimate details of the complex reaction network
underpinning CHCR reactions but also further cement the generality
of the importance of nonstatistical dynamic effects in controlling
Rh2L4-promoted reactions.