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Accelerated Ru-Cu Trinuclear Cooperative C-H Bond Functionalization of Carbazoles: A Kinetic and Computational Investigation.

ABSTRACT: The mechanism of a trinuclear cooperative dehydrogenative C-N bond-forming reaction is investigated in this work, which avoids the use of chelate-assisting directing groups. Two new highly efficient Ru/Cu co-catalyzed systems were identified, allowing orders of magnitude greater TOFs than the previous state of the art. In-depth kinetic studies were performed in combination with advanced DFT calculations, which reveal a decisive rate-determining trinuclear Ru-Cu cooperative reductive elimination step (CRE).

SUBMITTER: Jones AW

PROVIDER: S-EPMC6221041 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature

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Accelerated Ru-Cu Trinuclear Cooperative C-H Bond Functionalization of Carbazoles: A Kinetic and Computational Investigation.

Jones Alexander W AW Rank Christian K CK Becker Yanik Y Malchau Christian C Funes-Ardoiz Ignacio I Maseras Feliu F Patureau Frederic W FW

Chemistry (Weinheim an der Bergstrasse, Germany) 20180911 57

The mechanism of a trinuclear cooperative dehydrogenative C-N bond-forming reaction is investigated in this work, which avoids the use of chelate-assisting directing groups. Two new highly efficient Ru/Cu co-catalyzed systems were identified, allowing orders of magnitude greater TOFs than the previous state of the art. In-depth kinetic studies were performed in combination with advanced DFT calculations, which reveal a decisive rate-determining trinuclear Ru-Cu cooperative reductive elimination ...[more]

PMID: 29928784

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