Scission of carbon monoxide using TaR3, R=(N(tBu)Ph) or OSi(tBu)3: a DFT investigation.

The experimentally known reduction of carbon monoxide using a 3-coordinate [Ta(silox)(3)] (silox=OSi(tBu)(3)) complex initially forms a ketenylidene [(silox)(3)Ta-CCO], followed by a dicarbide [(silox)(3)Ta-CC-Ta(silox)(3)] structure. The mechanism for this intricate reaction has finally been revealed by using density functional theory, and importantly a… CONTINUE READING