UNDERSTANDING STRUCTURE AND REACTIVITY OF NEW FUNDAMENTAL INORGANIC MOLECULES - METAL SULFIDES, METALLOCARBOHEDRENES, AND NITROGENASE

A large number of new and unexpected molecules, fundamentally inorgani c and containing just metal and sulfur, or metal and carbon, can be sy nthesised in the gas phase, and their reactivities investigated, In th e absence of bulk samples and definitive characterisation data they ca n be very profitably investigated using density functional calculation s. A valuable perspective places these new and unprotected molecules i n the context of related nonmolecular solids, and terminally ligated m olecules. The Fe7MoS9 cluster which effects the mild reduction of N-2 at the active site of nitrogenase is similarly undercoordinated, flopp y, and reactive. Density functional calculations reveal the characteri stics of the Fe Fe7MoS9 site and elucidate postulated mechanisms for t he reduction.