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Scission of Carbon Monoxide Using TaR 3 , R=(N( t Bu)Ph) or OSi( t Bu) 3 : A DFT Investigation

Brookes, Nigel J; Ariafard, Alireza; Stranger, Robert; Yates, Brian F


The experimentally known reduction of carbon monoxide using a 3-coordinate [Ta(silox)3] (silox = OSi-(tBu)3) complex initially forms a ketenylidene [(silox)3Ta-CCO], followed by a dicarbide [(silox)3Ta-CC-Ta-(silox)3] structure. The mechanism for this intricate reaction has finally been revealed by using density functional theory, and importantly a likely structure for the previously unknown intermediate [(silox)3Ta-CO]2 has been identified. The analysis of the reaction pathway and the numerous...[Show more]

CollectionsANU Research Publications
Date published: 2010
Type: Journal article
Source: Chemistry, A European Journal
DOI: 10.1002/chem.200903348


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