Quantum chemical studies of molecules incorporating a Cu2O22+ core

Benjamin F. Gherman, Christopher J. Cramer

Research output: Contribution to journalReview articlepeer-review

73 Scopus citations


The utility of various computational models for characterizing the structure, energetics, reactivity, and spectroscopy of bare and supported Cu2O22+ cores is reviewed.

Original languageEnglish (US)
Pages (from-to)723-753
Number of pages31
JournalCoordination Chemistry Reviews
Issue number5-6
StatePublished - Mar 2009

Bibliographical note

Funding 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
  • Oxyhemocyanin
  • Oxytyrosinase
  • μ-η:η-Peroxo dicopper


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