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

Chem. Commun., 2014, 50, 403-405 published on 24.10.2013
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.
TU München