dc.description.abstract | In this work, based on the DFT approach, the electronic structural properties of dibutyl dithiophosphate (DBDTP) and its isomers (sec-
butyl dithiophosphate and tert-butyl dithiophosphate) as extracants for the separation of rare earth elements at the DFT level B3LYP/6 -
31G(d) were predicted and also to ascertain the DBDTP ligand isomer’s conformation as well as their relative stability. Using the base function 6-31G*, the chemical reactivity was computed with the help of chemical hardness descriptors, electronic chemical potential and electrophilicity. It was found that sec.-BDTP has biggest energy gap, while tert.-BDTP exhibited the smallest energy gap. Thus, tert.-BDTP is the most chemically reactive and stable isomer, suggesting that the rare earth metal complexes with tert.-BDTP ligand is morestable. | en_US |