Skip navigation
Skip navigation

The interplay between steric repulsions and metal-metal bonding in [Ru 2 (μ-Cl) 3 (PR 3 ) 6 ] z + , R = H, Me, Et, z = 1, 2, 3: a hybrid QM/MM study

Knottenbelt, Sushilla; McGrady, John Ewart; Heath, Graham

Description

The hybrid quantum/molecular mechanics methodology is used to examine the interplay between metal-metal bonding and steric effects in a series of isostructural redox-related ruthenium dimers. Potential energy surfaces for the various electronic states arising from (d6d6) (1 +), (d5d6) (2+) and (d5d5) (3+) configurations are explored. Somewhat counterintuitively, the bulky groups on the phosphine ligands are found to have most effect when the Ru-Ru bonding is strongest. The origin of this trend...[Show more]

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
URI: http://hdl.handle.net/1885/88643
Source: Dalton Transactions
DOI: 10.1039/b208530e

Download

There are no files associated with this item.


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  23 August 2018/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator