Structures and reaction dynamics of N<sub>2</sub> and H<sub>2</sub> binding at FeMo-co, the active site of nitrogenase
Ian Dance
Abstract
exchange reaction, and three feasible mechanisms for associative exchange and three for dissociative exchange are identified. Consistent electronic structures and potential energy surfaces are maintained throughout. Changes in the spin populations of Fe2 and Fe6 connected with cluster deformation and with metal-ligand bond formation are identified.
Topics & Concepts
Binding energyCrystallographyNitrogenaseChemistryBinding siteProtonationActive siteDissociation (chemistry)MoleculeEnzymePhysicsAtomic physicsNitrogenPhysical chemistryBiochemistryNitrogen fixationOrganic chemistryIonMetalloenzymes and iron-sulfur proteinsHydrogen Storage and MaterialsElectrocatalysts for Energy Conversion