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(a) Calculated output geometries obtained from static B3LYP/6-311G++ (d,p) geometry optimization and relevant molecular orbital diagrams from TD-DFT electronic structure calculations for 6-MeAmide-Me-3,2-HOPO (top) and (b) a model [Na(6-MeAmide-Me-3,2-HOPO)] complex (bottom). The metal centered character of the LUMO in the latter is an artifact of the B3LYP functional calculation (see text).
