Fig. 2
From: A 3,2-Hydroxypyridinone-based Decorporation Agent that Removes Uranium from Bones In Vivo
DFT optimized structures, geometric parameters, and relevant energy information. a 5LIO-(Me-3,2-HOPO). b The UO2-5LIO-(Me-3,2-HOPO) chelate. c State I and State II show two types of stable 5LIO-1-Cm-3,2-HOPO states containing –NH···N (pyridine) and –NH···O (pyridinone) intramolecular hydrogen bonds, respectively. Transition state represents the transition state between State I and State II. The inset energy diagram shows the energy relationship for all states. d Two types of UO2-5LIO-1-Cm-3,2-HOPO chelates. The left structure contains two –NH···N (pyridine) intramolecular hydrogen bonds, whereas the right contains one –NH···O (pyridinone) intramolecular hydrogen bond and one pyridine –NH···N intramolecular hydrogen bond. The gray, white, red, blue, and yellow spheres represent C, H, O, N, and U atoms, respectively. The pink dotted lines represent hydrogen bonds. ΔG(depro) in (a, c) denotes the Gibbs free energy changes of the deprotonated reactions. Eb in (b, d) represents the binding energies between the UO22+ cations and the chelating ligands. The U–Oeq distances in b and d were calculated by averaging the four U–O distances between uranium and oxygen atoms from the chelating agents. Source Data are provided as Supplementary Data 1–3
