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

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. Detailed facts of importance to specialist readers are published as "Supporting Information". Such documents are peer-reviewed, but not copy-edited or typeset. They are made available as submitted by the authors. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.