title: Hiking on the potential energy surface of a functional tyrosinase model--implications of singlet, broken-symmetry and triplet description.
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.
authors.affiliation: Ludwig-Maximilians-Universität München, Department Chemie, Butenandtstr. 5-13, 81377 München, Germany. sonja.herres-pawlis@cup.uni-muenchen.de.
authors.forename: Alexander
authors.initials: A
authors.lastname: Hoffmann
authors.forename: Sonja
authors.initials: S
authors.lastname: Herres-Pawlis
mesh_terms: D055162:Biocatalysis; D006900:Hydroxylation; D008958:Models, Molecular; D014442:Monophenol Monooxygenase / Q000737:chemistry* / Q000378:metabolism; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D014442:Monophenol Monooxygenase