Energetics and Mechanism of a Room‐Temperature Catalytic Process for Ammonia Synthesis (Schrock Cycle): Comparison with Biological Nitrogen Fixation

The transformation of N2 to 2 NH3 on a MoIII complex containing a sterically shielding triamidoamine ligand is investigated with the help of DFT calculations, providing the energy profile and mechanism of the first truly catalytic process of ammonia synthesis working under ambient conditions and proceeding via well-defined intermediates (see catalytic cycle). It is shown that ammonia synthesis with this artificial system works with an energy expenditure comparable to that of biological nitrogen fixation. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2005/z501485_s.pdf or from the author. 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.