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• W2618307562 endingPage "2115" @default.
• W2618307562 startingPage "2107" @default.
• W2618307562 abstract "Density functional theory method N12 was used to study the mechanism of the [Ir(cod)OH]2/Xyl–MeO–BIPHEP-catalyzed para-selective C–H borylation reaction. The results revealed that the use of a bulky diphosphine ligand such as Xyl–MeO–BIPHEP was unfavorable for the previously proposed iridium(III)/iridium(V) catalytic cycle because it resulted in considerable steric repulsion in the hepta-coordinated iridium(V) intermediate. Inspired by this steric effect, we have proposed a novel iridium(I)-/iridium(III)-based catalytic cycle for this transformation and shown that it can be used to account for the experimental results. The iridium(I)/iridium(III) catalytic cycle induced by this steric effect consists of several steps, including (i) the oxidative addition of the C–H bond of the substrate to an active iridium(I) boryl complex; (ii) the reductive elimination of a C–B bond; (iii) the oxidative addition of B2pin2 to an iridium(I) hydride complex; and (iv) the reductive elimination of a B–H bond. Notably, the computed regioselectivity of this reaction was consistent with the experimental observations. The high para-selectivity of this reaction was also explained using structural analysis and a 2D contour model, which revealed that the strong steric repulsion between the diphosphine ligand and the meta-substituents resulted in a higher energy barrier for meta-C–H activation." @default.
• W2618307562 created "2017-06-05" @default.
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• W2618307562 date "2017-05-30" @default.
• W2618307562 modified "2023-10-16" @default.
• W2618307562 title "Ir(III)/Ir(V) or Ir(I)/Ir(III) Catalytic Cycle? Steric-Effect-Controlled Mechanism for the <i>para</i>-C–H Borylation of Arenes" @default.
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• W2618307562 doi "https://doi.org/10.1021/acs.organomet.7b00151" @default.
• W2618307562 hasPublicationYear "2017" @default.
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