Abstract
The mechanism of the Rh‐catalyzed oxidative coupling cyclization of 2,3‐allenols has been studied by DFT calculations. The whole process of current reaction involves the nucleophilic cyclic oxyrhodation/ stereodefined carborhodation/ β‐H elimination/ reductive elimination. Calculated results reveal that the carborhodation step is not only the rate‐limiting step but also determines the stereo‐selectivity.
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