Alexander Hoffmann and Sonja Herres-Pawlis
Chem. Commun., 2014,50, 403-405
DOI:
10.1039/C3CC46893C,
Communication
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.
