Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Capturing the Role of Explicit Solvent in the Dimerization of Ru-V(bda) Water Oxidation Catalysts
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
Show others and affiliations
2017 (English)In: Angewandte Chemie International Edition, ISSN 1433-7851, E-ISSN 1521-3773, Vol. 56, no 24, 6962-6965 p.Article in journal (Refereed) Published
Abstract [en]

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 Ru-V 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 p-stacking interaction of the isoq ligands is found to be entirely driven by the water medium.

Place, publisher, year, edition, pages
WILEY-V C H VERLAG GMBH , 2017. Vol. 56, no 24, 6962-6965 p.
Keyword [en]
diradical coupling reaction, empirical valence bond, hydrophobic oxo, solvation effect, water oxidation
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-209064DOI: 10.1002/anie.201701488ISI: 000402523900049PubMedID: 28493633Scopus ID: 2-s2.0-85019990678OAI: oai:DiVA.org:kth-209064DiVA: diva2:1112186
Note

QC 20170620

Available from: 2017-06-20 Created: 2017-06-20 Last updated: 2017-06-20Bibliographically approved

Open Access in DiVA

No full text

Other links

Publisher's full textPubMedScopus

Search in DiVA

By author/editor
Zhan, ShaoqiAhlquist, Mårten S. G.
By organisation
Theoretical Chemistry and Biology
In the same journal
Angewandte Chemie International Edition
Chemical Sciences

Search outside of DiVA

GoogleGoogle Scholar

Altmetric score

Total: 14 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf