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Proposed two-step 8e− reduction for 2 (A) and one-step 2e− reduction for 4 (B). Multiplicities (S) are show in parenthesis. C: Computed vertical 4e− and 2e− reduction energies (Ev) for the two-step reduction of 2, 2-Li4, 2-Li8 and one-step reduction for 4, 4-Li2. Computed distortion energies (ΔEdist), C−C bond lengths, and Wiberg bond indices (WBI) of the carbonyl-linking C−C bonds are also listed.
