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Figure 7
Overlay of complex geometries obtained from experiment (180 K dark dataset) (green) and theory – isolated molecule (red) and QM/MM (blue) optimizations. Geometries are compared for three states: (a) nitro ground state, (b) endo-nitrito and (c) exo-nitrito metastable states (molecules are rotated differently to emphasize the difference in NO2 ligand configurations; hydrogen atoms have been omitted for clarity; note the Ni1, O3, N2 and N3 atoms are superimposed via least-squares procedure).

Volume 7| Part 6| November 2020| Pages 1188-1198
ISSN: 2052-2525