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).
