Fig. 6: A possible reaction pathway for the conversion of isocyanate complex 4a to dimolybdenum complex A.

a Free energy profiles at 298 K (ΔG₂₉₈) calculated for the formation of V from 4a. b Free energy profiles at 298 K (ΔG₂₉₈) calculated for the dissociation of two equivalent of NCO⁻ from V to yield A.