Insight into the complexation of heptavalent technetium with tri-n-butyl phosphate: A computational study

Abstract

The electronic structure and complexation behavior of heptavalent technetium with tri-n-butyl phosphate (TBP) are explored by applying Density Functional Theory (DFT) methodologies. The calculations suggest technetium can co-extract with zirconium through a monomeric or dimeric complex of zirconium nitrate pertechnetate and TBP. Hydrogen bonding plays a key role in binding pertechnetic acid with TBP molecules in the absence of co-extracting metal ions. The energy decomposition analysis clarifies the role of orbital and electrostatic interactions in the stability of these hydrogen–bonded complexes.