The activating capture of N2 at the active site of Mo-nitrogenase.
Dalton Trans., 2024, Accepted ManuscriptDOI: 10.1039/D4DT01866D, PaperIan DanceDinitrogen is inherently inert. This report describes detailed density functional calculations (with a 485+ atom model) of mechanistic steps by which the enzyme nitrogenase …