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Free-energy profile for the acceptorless dehydrogenative coupling (ADC) of ethanol catalyzed by a Mn pincer complex. Free energies ΔG and enthalpies ΔH (in parentheses) were computed at the B3PW91/SDD(Mn)&6-31G(d,p) level of theory. Direct and ethanol-assisted H2 elimination are indicated as orange and blue lines, respectively. Reproduced from ref (313). Copyright 2017 American Chemical Society.
