The Generation of the Oxidant Agent of a Mononuclear Nonheme Fe(II) Biomimetic Complex by Oxidative Decarboxylation. A DFT Investigation

Molecules. 2020 Jan 14;25(2):328. doi: 10.3390/molecules25020328.

Abstract

The oxidative decarboxylation of the iron(II) α-hydroxy acid (mandelic acid) complex model, biomimetic of Rieske dioxygenase, has been investigated at the density functional level. The explored mechanism sheds light on the role of the α-hydroxyl group on the dioxygen activation. The potential energy surfaces have been explored in different electronic spin states. The rate-determining step of the process is the proton transfer. The oxidative decarboxylation preferentially takes place on the quintet state.

Keywords: density functional theory; nonheme biomimetic; oxidative decarboxylation; potential energy surface.

MeSH terms

  • Biomimetic Materials / chemistry*
  • Decarboxylation
  • Dioxygenases / metabolism
  • Ferrous Compounds / chemistry*
  • Models, Molecular
  • Oxidants / chemistry*
  • Oxidative Stress*
  • Oxygen / chemistry*
  • Quantum Theory*

Substances

  • Ferrous Compounds
  • Oxidants
  • Dioxygenases
  • Oxygen