Mechanism and origins of the directing group-controlled endo- versus exo-selectivity of iridium-catalysed intramolecular hydroalkenylation of 1,1-disubstituted alkenes

Chemical Communications : Chem Comm
Yanmin LangGenping Huang

Abstract

Density functional theory calculations were performed to investigate the iridium-catalysed intramolecular hydroalkenylation of 1,1-disubstituted alkenes. The detailed reaction mechanism is established, and the important role of directing groups in determining the experimentally observed endo- versus exo-selectivity is well rationalized by our calculations.

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