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Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models

Published inThe journal of physical chemistry. A, vol. 110, no. 40, p. 11557-11568
Publication date2006
Abstract

The relative energetics of μ-η1:η1 (trans end-on) and μ-η2:η2 (side-on) peroxo isomers of Cu2O2 fragments supported by 0, 2, 4, and 6 ammonia ligands have been computed with various density functional, coupled-cluster, and multiconfigurational protocols. There is substantial disagreement between the different levels for most cases, although completely renormalized coupled-cluster methods appear to offer the most reliable predictions. The significant biradical character of the end-on peroxo isomer proves problematic for the density functionals, while the demands on active space size and the need to account for interactions between different states in second-order perturbation theory prove challenging for the multireference treatments. In the latter case, it proved impossible to achieve any convincing convergence.

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Citation (ISO format)
CRAMER, Christopher J. et al. Theoretical Characterization of End-On and Side-On Peroxide Coordination in Ligated Cu2O2 Models. In: The journal of physical chemistry. A, 2006, vol. 110, n° 40, p. 11557–11568. doi: 10.1021/jp064232h
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ISSN of the journal1089-5639
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