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Breaking Chemistry's Strongest Bond: Can Three-Coordinate [M{N(R)Ar} 3 ] Complexes Cleave Carbon Monoxide?

Christian, Gemma; Stranger, Robert; Petrie, Simon; Yates, Brian F; Cummins, Christopher C

Description

The reaction pathway for the interaction of CO with three-coordinate TaIII, WIII and ReIII complexes (modelled on the experimental [M{N-(tBu)Ar}3] system) has been explored by using density functional methods. Calculations show that CO binds without a barrier to [Re(NH2)3], forming the encounter complex [OC-Re-(NH 2)3], which is stabilized by ≈ 280 kJ mol-1 relative to the reactants. The binding of [Ta(NH2)3] to the oxygen terminus of CO is inhibited by a barrier of only 20 kJ mol -1 and is...[Show more]

CollectionsANU Research Publications
Date published: 2007
Type: Journal article
URI: http://hdl.handle.net/1885/20581
Source: Chemistry, A European Journal
DOI: 10.1002/chem.200601643

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