In acceptorless dehydrogenative coupling (ADC) esters and carboxamides are produced from alcohols and alcohol/amine mixtures, respectively, with H<sub>2</sub> as the only byproduct. Based on known stoichiometric reactions and DFT calculations, ADC became generally accepted to follow a bifunctional (or metal-ligand cooperative) mechanism typically involving interconversion between octahedral and five coordinate intermediates. In this talk we survey experimental observations and present new DFT calculations supporting the possibility of a simple mechanism for ADC following formation and subsequent outer-sphere reactions of octahedral metal-alkoxide intermediates.<br/>

Metal-alkoxide based mechanism for alcohol dehydrogenative coupling

2019 Spring National Meeting

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