Figure 7.
Proposed reaction pathways for the kox reaction based on the DFT results. Structures in the proposed reaction pathway are shown in black; structures in the alterative pathway are shown in red. Selected species are named as follows. S.P., starting point (FeII-NO + 3O2, N-O distance = 3.6 Å); N-PN, N-bound peroxynitrite complex (FeIII-N(O)OO−); O1-PN, cis FeIII-(ON)O(O)− complex; cis O2-PN, the terminal O-bound cis FeIII-OONO− complex; trans O2-PN, trans O-bound FeIII-OONO− complex; NO3−, ferric O-bound nitrate complex (FeIII-NO3−).