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Where does the water go?: A computational study on the reactivity of a ruthenium(V) oxo complex (bpc)(bpy)RuVO
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1553-4027
2014 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, 11182-11185 p.Article in journal (Refereed) Published
Abstract [en]

Two possible reactive sites (the oxo site and the Ru site) for water on a high-valent ruthenium(V) oxo complex were examined. Our results suggest that the reaction on the ruthenium (via a seven coordinate intermediate) has both a lower barrier and a product with a lower free energy than the product of addition at the oxo.

Place, publisher, year, edition, pages
2014. Vol. 16, 11182-11185 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-145656DOI: 10.1039/C4CP01183JISI: 000336796800010Scopus ID: 2-s2.0-84901281183OAI: oai:DiVA.org:kth-145656DiVA: diva2:719475
Note

Q 20140527

Available from: 2014-05-26 Created: 2014-05-26 Last updated: 2017-12-05Bibliographically approved
In thesis
1. Theoretical Studies on Water Splitting Using Transition Metal Complexes
Open this publication in new window or tab >>Theoretical Studies on Water Splitting Using Transition Metal Complexes
2014 (English)Doctoral thesis, comprehensive summary (Other academic)
Place, publisher, year, edition, pages
Stockholm: KTH Royal Institute of Technology, 2014. xii, 66 p.
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2014:6
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:kth:diva-145191 (URN)978-91-7595-069-3 (ISBN)
Public defence
2014-06-13, Albanova FB53, Roslagstullsbacken 21, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20140526

Available from: 2014-05-26 Created: 2014-05-14 Last updated: 2014-05-26Bibliographically approved

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Ahlquist, Mårten S. G.

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