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. Author manuscript; available in PMC: 2020 Oct 30.
Published in final edited form as: J Am Chem Soc. 2019 Oct 17;141(43):17287–17294. doi: 10.1021/jacs.9b08711

Figure 9.

Figure 9.

Orbital maps for the D2-symmetric structure of radical cation 1•+-D2 at the UB3LYP/6–31G(d) level. Positive (red) and negative (green) contributions are shown at the isodensity level of 0.02 electron/Bohr3. The singly-occupied α orbital is matched in a nodal pattern (b3-symmetry) to the lowest unoccupied β orbital to provide the SOMO energy level; doubly occupied molecular orbitals are identified by matching nodal pattern (a-symmetry for HOMO and b1-symmetry for SHOMO) and energies (in Hartrees) of the α and β occupied orbitals.