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Figure 11
Ground state MO diagram calculated at the BP86/def2-TZVP/PCM(CH3CN) level for the symmetrized C2v X-ray structure of (a) free TU, (b) S6 symmetrized hexamer (TU)6 of free ligands without a central metal ion and (c) [Ni(TU)6]2+ complex with S6 symmetry.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 28| Part 6| November 2021| Pages 1825-1838
https://doi.org/10.1107/S1600577521008389
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