N2 Activation by a Hafnium Complex: A DFT Study on CO‐Assisted Dinitrogen Cleavage and Functionalization

Abstract

Let's break it completely: Activation and functionalization of dinitrogen constitute challenging goals. Chirik and co-workers have studied the reaction of a hafnocene–dinitrogen complex with CO in the course of which the NN bond is completely broken. Computational studies on mechanistic features of this particular reaction show that migratory insertion of CO into the HfN bond, that is, CN bond formation, is easy and that the release of ring strain of a four-membered Hf-C-N-N ring provides the driving force for NN bond scission.