Literature DB >> 24817209

Where does the water go? A computational study on the reactivity of a ruthenium(V) oxo complex (bpc)(bpy)Ru(V)O.

Ying Wang1, Mårten S G Ahlquist.   

Abstract

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.

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Year:  2014        PMID: 24817209     DOI: 10.1039/c4cp01183j

Source DB:  PubMed          Journal:  Phys Chem Chem Phys        ISSN: 1463-9076            Impact factor:   3.676


  3 in total

1.  The activation strain model and molecular orbital theory.

Authors:  Lando P Wolters; F Matthias Bickelhaupt
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2015-05-18

2.  Chemical reactivity from an activation strain perspective.

Authors:  Pascal Vermeeren; Trevor A Hamlin; F Matthias Bickelhaupt
Journal:  Chem Commun (Camb)       Date:  2021-06-15       Impact factor: 6.222

3.  Chemical and Photochemical Water Oxidation Mediated by an Efficient Single-Site Ruthenium Catalyst.

Authors:  Ahmed F Abdel-Magied; Andrey Shatskiy; Rong-Zhen Liao; Tanja M Laine; Wael A A Arafa; Per E M Siegbahn; Markus D Kärkäs; Björn Åkermark; Eric V Johnston
Journal:  ChemSusChem       Date:  2016-12-14       Impact factor: 8.928

  3 in total

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