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General chemical structures and optimized DFT structures for (I) the Zr-HOPO complex; (II) a complex of an alternative HOPO-based ligand [3,3,3-(LI-1,2-HOPO)] with Zr; (III) a previously studied positively charged Zr-DFO complex; (IIIa) a new, more stable conformation of the same charged Zr-DFO complex; and (IV) a neutral, uncharged Zr-DFO complex.
