Skip navigation
Skip navigation

The Influence of Peripheral Ligand Bulk on Nitrogen Activation by Three-Coordinate Molybdenum Complexes-A Theoretical Study Using the ONIOM Method

Brookes, Nigel J; Graham, David C.; Christian, Gemma; Stranger, Robert; Yates, Brian F


Electronic structure methods have been combined with the ONIOM approach to carry out a comprehensive study of the effect of ligand bulk on the activation of dinitrogen with three-coordinate molybdenum complexes. Calculations were performed, with both density functional and CCSD(T) methods. Our results show that not only is there expected destabilisation of the intermediate on the pathway due to direct steric interactions of the bulky groups, but also there is significant electronic...[Show more]

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.21199


File Description SizeFormat Image
01_Brookes_The_Influence_of_Peripheral_2009.pdf568.62 kBAdobe PDF    Request a copy

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