The structural and electronic properties of monomeric uranyl peroxo complexes with aquo, hydroxo, fluoro, carbonate, and nitrate ligands have been studied using DFT calculations with relativistic pseudopotentials. The calculated affinity of the peroxo group for the actinyl moiety far exceeds that of the other ligands tested in this work.
Revised: December 30, 2015 |
Published: May 6, 2013
Citation
Odoh S.O., and G. Schreckenbach. 2013.DFT Study of Uranyl Peroxo Complexes with H2O, F-, OH-, CO3 2-, and NO3-.Inorganic Chemistry 52, no. 9:5590-5602. doi:10.1021/ic400652b