Published in
Royal Society of Chemistry, Chemical Communications, 4(50), p. 403-405, 2014
DOI: 10.1039/c3cc46893c
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Hiking on the potential energy surface of a functional tyrosinase model - implications of singlet, broken-symmetry and triplet description
Journal article published in 2013 by
Alexander Hoffmann,
Sonja Herres-Pawlis 
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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.