Quantum Chemical Characterization of Water Oxidation Catalysts

Pere Miró, Mehmed Z. Ertem, Laura Gagliardi, Christopher J. Cramer

Research output: Chapter in Book/Report/Conference proceedingChapter

3 Scopus citations


This chapter reviews computational studies on the water oxidation mechanisms of mononuclear and dinuclear ruthenium catalysts, the cobalt hangman corrole catalyst, and the iron-TAML catalysts. Diagonal steps are protoncoupled electron transfers (PCET) reactions. The relevance of a first solvation-shell water molecule was considered through extensive conformational searches as a hydrogen-bonding network could stabilize the conjugate base and acid forms of the-CO2H moiety. The chapter reports only the free energy of the most stable conformer in each case. It presents the results of a density functional theory (DFT) study together with multireference second-order perturbation theory to elucidate the mechanism of water oxidation in the iron(III)-centered tetraamido macrocyclic ligand (FeIII-TAML) catalyst.

Original languageEnglish (US)
Title of host publicationMolecular Water Oxidation Catalysis
Subtitle of host publicationA Key Topic for New Sustainable Energy Conversion Schemes
Number of pages23
ISBN (Electronic)9781118698648
ISBN (Print)9781118413371
StatePublished - Jun 3 2014

Bibliographical note

Publisher Copyright:
© 2014 John Wiley & Sons, Ltd. All rights reserved.


  • Density functional theory (DFT) study
  • FeIII-TAML catalyst
  • Oxidation catalysts
  • Protoncoupled electron transfers (PCET) reactions
  • Quantum chemical characterization
  • Water nucleophilic attack (WNA)
  • Water oxidation catalysts


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