Fig. 5: A possible reaction pathway for the conversion of nitride complex 1 to isocyanate complex 4a. | Nature Communications

Fig. 5: A possible reaction pathway for the conversion of nitride complex 1 to isocyanate complex 4a.

From: Direct synthesis of cyanate anion from dinitrogen catalysed by molybdenum complexes bearing pincer-type ligand

Fig. 5

a Free energy profile at 298 K (ΔG298) calculated for the reaction of nitride complex 1 with phenyl chloroformate yielding carbamate complex 2 in the closed-shell singlet state. Selected interatomic distances are presented in Å. b Free energy profile at 298 K (ΔG298) calculated for the formation of 4a from I in the ground spin state (see more details in Supplementary Information). Selected interatomic distances are presented in Å.

Back to article page