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We studied the conformation and hydration of the SO3-Ph-BTP ligand used as hydrophilic actinide and lanthanide separating agent using DFT methods. To avoid a large conformational space, changes in conformation and hydration were considered step-by-step. The central BTP system of the SO3-Ph-BTP ligand can be slightly non-planar in the gas phase, but in an aqueous solution it adopts the planar BTP-cc-aq...
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