Royal Society of Chemistry, Chemical Communications, 4(50), p. 403-405, 2014
DOI: 10.1039/c3cc46893c
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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.