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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

Description

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
URI: http://hdl.handle.net/1885/57070
Source: Journal of Computational Chemistry
DOI: 10.1002/jcc.21199

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