Christian, Gemma; Stranger, Robert; Yates, Brian F; Cummins, Christopher C
The reaction of MoL3 [L = NH2 and N(tBu)Ar] with CO was explored using DFT in order to rationalize why CO cleavage is not observed experimentally for this system in contrast to the corresponding N2 reaction which results in spontaneous cleavage of the N-N bond. The binding of CO to MoL3 was found to be both kinetically and thermodynamically favored over the binding of N2, with the formation of the encounter complex, L3Mo-CO, calculated to be without barrier and exothermic. While the overall...[Show more]
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