The utility of various computational models for characterizing the structure, energetics, reactivity, and spectroscopy of bare and supported Cu2O22+ cores is reviewed.
Bibliographical noteFunding Information:
We gratefully acknowledge support for this work from the National Science Foundation (CHE-0610183). Professor Bill Tolman is also thanked for many a wise insight.
- Aromatic hydroxylation
- Bis(μ-oxo) dicopper
- C-H bond activation
- Density functional theory
- Dynamical electron correlation
- Non-dynamical electron correlation
- μ-η:η-Peroxo dicopper