Skip to main content
. Author manuscript; available in PMC: 2014 Mar 15.
Published in final edited form as: Chemistry. 2011 May 17;17(23):6348–6358. doi: 10.1002/chem.201003578

Figure 4.

Figure 4

Top: Computed reaction pathways and energies (kcal mol−1) for formation of asym- and sym-N2O3 from intermediate-spin Fe3+-Por-NO2− (Model A, O-nitrito β, surface T2). Bottom: Optimized geometries and spin densities for this pathway (distances are in Å, major and minor spin densities are in blue and magenta, respectively, contour value 0.03 eÅ−3, spin populations are in italic).