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Photo Lynn Kamerlin

Lynn Kamerlin

Professor

Photo Lynn Kamerlin

Capturing the Role of Explicit Solvent in the Dimerization of RuV(bda) Water Oxidation Catalysts

Author

  • Shaoqi Zhan
  • Daniel Mårtensson
  • Miha Purg
  • Shina C L Kamerlin
  • Mårten S G Ahlquist

Summary, in English

A ground-breaking empirical valence bond study for a soluble transition-metal complex is presented. The full reaction of catalyst monomers approaching and reacting in the RuV oxidation state were studied. Analysis of the solvation shell in the reactant and along the reaction coordinate revealed that the oxo itself is hydrophobic, which adds a significant driving force to form the dimer. The effect of the solvent on the reaction between the prereactive dimer and the product was small. The solvent seems to lower the barrier for the isoquinoline (isoq) complex while it is increased for pyridines. By comparing the reaction in the gas phase and solution, the proposed π-stacking interaction of the isoq ligands is found to be entirely driven by the water medium.

Publishing year

2017-06-06

Language

English

Pages

6962-6965

Publication/Series

Angewandte Chemie (International edition)

Volume

56

Issue

24

Document type

Journal article

Publisher

John Wiley & Sons Inc.

Status

Published

ISBN/ISSN/Other

  • ISSN: 1521-3773