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cofactors; DFT calculations; nitrogen fixation; nitrogenase; reaction mechanisms
Abstract:
Doubling up: Converging results from theory and experiments on model systems as well as the nitrogenase active site have recently given new clues as to how it is possible to split the N≡N bond under ambient conditions during the conversion of nitrogen into ammonia. Quantum chemical methods have been shown to be key to studying reaction mechanisms and unstable intermediates (see graph) which are difficult to characterize experimentally.
