Ethereal C–O Bond Cleavage Mediated by Ni(0)-Ate Complex: A DFT Study

Kumiko Kojima; Ze-Kun Yang; Chao Wang; Masanobu Uchiyama

doi:10.1248/cpb.c17-00487

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Ethereal C–O Bond Cleavage Mediated by Ni(0)-Ate Complex: A DFT Study

Kumiko Kojima, Ze-Kun Yang, Chao Wang, Masanobu Uchiyama

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Keywords: cross-coupling, ether, nickel catalyst, organolithium, organozinc, density functional theory (DFT) calculation

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2017 Volume 65 Issue 9 Pages 862-868

DOI https://doi.org/10.1248/cpb.c17-00487

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Abstract

Density functional theory calculations were performed to explore the mechanism of Ni-catalyzed cross-coupling reactions involving organo-lithium and -zinc reagents through ethereal C–O bond cleavage. Based on this work, together with our previous mechanistic study on etheric Kumada–Tamao reaction, we identify and characterize a novel catalytic cycle for cross-coupling mediated by Ni(0)-ate complex.

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