Investigating CN - cleavage by three-coordinate M[N(R)Ar]M[N(R)Ar] 3 complexes
Three-coordinate Mo[N(tBu)Ar]3 binds cyanide to form the intermediate [Ar(tBu)N]3Mo-CN-Mo[N( tBu)Ar]3 but, unlike its N2 analogue which spontaneously cleaves dinitrogen, the C-N bond remains intact. DFT calculations on the model [NH2]3Mo/CN- system show that while the overall reaction is significantly exothermic, the final cleavage step is endothermic by at least 90 kJ mol-1, accounting for why C-N bond cleavage is not observed experimentally. The situation is improved for the [H2N]3W/CN-...[Show more]
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