A theoretical study of uranyl hydroxide monomeric and dimeric complexes

Abstract

Structures of uranyl hydroxide monomeric UO 2(OH) 2 0, and dimeric (UO 2) 2(OH) 2 2+ were studied by hybrid density functional theoretical calculations. It was found out that both the monomeric ortho-UO 2(OH) 2 0 and dimeric (UO 2) 2(OH) 2 2+ complexes have bent OUO angles (∼170°). This is attributed to significant π donation from the equatorial OH − ligands to the uranyl moiety. It was also found that the ortho- and meta-UO 2(OH) 2(H 2O) 3 0 complexes lie very close in energy, and that both isomers may exist in normal aqueous media.