Title: On the relative stability of tetragonal and trigonal Cu(II) complexes with relevance to the blue copper proteins
Authors: Olsson, MHM ×
Ryde, U
Roos, BO
Pierloot, Kristine #
Issue Date: Jan-1998
Publisher: Springer verlag
Series Title: Journal of biological inorganic chemistry vol:3 issue:2 pages:109-125
Abstract: The role of the cysteine thiolate ligand for the unusual copper coordination geometry in the blue copper proteins has been studied by comparing the electronic structure, geometry, and energetics of a number of small Cu(II) complexes. The geometries have been optimised with the density functional B3LYP method, and energies have been calculated by multiconfigurational second-order perturbation theory (the CASPT2 method).
ISSN: 0949-8257
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Quantum Chemistry and Physical Chemistry Section
× corresponding author
# (joint) last author

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