Basicity, complexation ability and interfacial behavior of BTBPs: a simulation study

摘要: BTBPs represent an important class of tetradentate heterocyclic ligands with N-donor binding sites that have been recently developed to separate trivalent actinides from lanthanides. We first investigate by QM calculations the conformational properties, basicity and complexation energies Eu(NO3)3, comparing BTBP derivatives alkyl substituents on pyridinyl or triazinyl moieties their conformationally cis-locked BTPhen analogues. The latter, preorganized for protonation complexation, are found be more basic afford stable complexes. next explore interfacial behavior CyMe4BTBP in its neutral versus protonated states 1 ∶ 1 Eu(NO3)3(CyMe4BTBP) complexes at aqueous interface octanol–hexane mixture. ligand displays no visible surface activity, whereas complexed active. Taken together, MD results suggest EuIII extraction occurs interface, via form acidic conditions, explaining why kinetics is slow efficient than BTBPs.