Theoretical characterization of deNOx catalysis: The initial nitrogen coupling step

摘要: Abstract The microscopic steps involved in the formation of nitrous oxide from two nitric oxides with an Fe(II) catalyst are discussed context ab initio theoretical study. We find coupled products energetically accessible given appropriate ligand backbone (two waters hydration). Specifically, we dinitrogen dioxide cognate 24 kcal/mol below dinitrosyl reactant FeCl 2 (NO) (H O) and cis -hyponitrite isomer only 4 above dinitrosyl. Further, orbital correlation diagram is used to assert that proposed intermediates kinetically as well. Finally, utilize suggest process viable for group VI through VIII metal dications.