Mass spectrometry and theoretical investigation of di-alkylphosphoric acid-lanthanide complexes

In the framework of nuclear waste reprocessing, separation processes of minor actinides from fission products are developed using liquid-liquid extraction. In order to understand the mechanism involved in the extraction process, complexes with lanthanide cations and di-(2-ethylhexyl) phosphoric and di-n-hexyl phosphoric acids have been characterized using a combination of mass spectro-metric methods, molecular dynamic simulations and quantum chemistry calculations.