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Chem Commun (Camb). 2014 Jan 14;50(4):403-5. doi: 10.1039/c3cc46893c.

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

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1
Ludwig-Maximilians-Universität München, Department Chemie, Butenandtstr. 5-13, 81377 München, Germany. sonja.herres-pawlis@cup.uni-muenchen.de.

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.

PMID:
24212127
DOI:
10.1039/c3cc46893c
[Indexed for MEDLINE]
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