Journal
JOURNAL OF ORGANIC CHEMISTRY
Volume 84, Issue 4, Pages 2372-2376Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.joc.9b00117
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Funding
- National Natural Science Foundation of China [21503143]
- Natural Science Foundation of Tianjin [16JCQNJC05600]
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Density functional theory calculations were performed to investigate the iridium-catalyzed intramolecular silylation of unactivated C(sp(3))-H bonds. The computations show that the in situ generated iridium(III) silyl dihydride species is the active catalyst, from which the followed migratory insertion and the transmetalation would generate the iridium(III) disilyl hydride species. The reaction was found to take place through an Ir(III)/Ir(V) catalytic cycle, and the C(sp(3))-H bond oxidative addition constitutes the rate- and enantioselectivity-determining step. The steric repulsion and C-H center dot center dot center dot pi interaction were found to account for the experimentally observed enantioselectivity.
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