How Chemical Environment Activates Anthralin and Molecular Oxygen for Direct Reaction

J Org Chem. 2020 Jan 17;85(2):1315-1321. doi: 10.1021/acs.joc.9b03133. Epub 2019 Dec 20.

Abstract

The role of the chemical environment in promoting anthralin/O2 reactions was discovered using neat solvents to model the amino acids of a cofactor-independent oxygenase. Experimental and computational results highlight the importance of the substrate-enolate, which is accessed via energetically small, escalating steps in which the ground-state keto-isomer is tautomerized to an enol and then ionized by solvent. The resulting ion-pair is poised for spontaneous electron transfer to O2. Similar activation may be exploited in biological/nonbiological oxidations involving O2.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.