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

Alexander W JonesChristian K RankYanik BeckerChristian MalchauIgnacio Funes-Ardoiz Feliu Maseras Frederic W Patureau

Published in: Chemistry (Weinheim an der Bergstrasse, Germany) (2018)

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).

Keyphrases

highly efficient
density functional theory
energy transfer
aqueous solution
metal organic framework
molecular dynamics
genome wide
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molecular docking
room temperature
gene expression
atomic force microscopy
mass spectrometry
quantum dots
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