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

Hoffmann, Alexander und Herres-Pawlis, Sonja (24. October 2013): Hiking on the potential energy surface of a functional tyrosinase model - implications of singlet, broken-symmetry and triplet description. In: Chemical communications, Vol. 50, No. 4: pp. 403-405

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.

• Item Type: Journal article
• Form of publication: Publisher's Version
• Faculties: Chemistry and Pharmacy
• Subjects: 500 Science > 540 Chemistry
• ISSN: 1359-7345
• Alliance/National Licence: This publication is with permission of the rights owner freely accessible due to an Alliance licence and a national licence (funded by the DFG, German Research Foundation) respectively.
• Annotation: Print publ. 2014. First published online
• Language: English