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. 2022 May 12;13:2646. doi: 10.1038/s41467-022-30425-1

Fig. 4. DFT calculations of magnetic couplings.

Fig. 4

a Extracted fragment of ADC–Mn2+–ADC from compound 1a. H atoms are omitted for clarity; Spin density distributions for the extracted fragment in the HS (b) and LS (c) states (blue and red regions indicate positive and negative spin populations, respectively, and the isodensity surface corresponds to a value of 0.002 e bohr−3).