Hiking on the potential energy surface of a functional tyrosinase model--implications of singlet, broken-symmetry and triplet description

Chem Commun (Camb). 2014 Jan 14;50(4):403-5. doi: 10.1039/c3cc46893c.

Abstract

The singlet, open-shell singlet and triplet potential energy surfaces (PES) for the peroxo state of a catalytic functional tyrosinase model have been investigated by density functional theory calculations. The broken-symmetry solution exhibits considerable stabilisation over the whole PES but the importance of the triplet state is unravelled as well.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Biocatalysis
  • Hydroxylation
  • Models, Molecular*
  • Monophenol Monooxygenase / chemistry*
  • Monophenol Monooxygenase / metabolism
  • Quantum Theory
  • Thermodynamics

Substances

  • Monophenol Monooxygenase