Lanthanide Functionalized Aerosol-OT Reverse Micelles: DFT Calculations

Quantum chemical calculations are used to get insight into gas phase structures of supramolecular aggregates formed by several moieties of the anionic surfactant bis(2-ethylhexyl) sulfosuccinate (AOT) and the lanthanoid cation Yb3+. The AOT reverse micelles and their interaction with Yb3+ ion are studied by the use of atomic level density-functional methods. The stability, structural features and absolute minimum energy geometry for the assemblies of general formula (AOT)n-Yb (n=1-4) with the suitable charge state are presented and discussed. Particular attention will be devoted to [(AOT)4Yb]– moiety as one of the species experimentally observed in electrospray ionization mass spectrometry of lanthanide functionalized surfactant (AOT)3Yb solution.