Figure 5.
DFT-optimized structures of mer-[VIV(L1)2], fac’-[VIV(L1)2], fac-[VIV(L1)2], mer-[VV(L1)2]+, and [VVO2(L1)]−. For mer-[VIV(L1)2] isomer (1), the superposition with the SC-XRD structure (in orange) is also shown.
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