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1 PublicationA theoretical study of uranyl hydroxide monomeric and dimeric complexes
Tsushima, S.; Reich, T.
Abstract
Structures of uranyl hydroxide monomeric UO2(OH)2
0, and dimeric (UO2)2(OH)2
2+ were studied by hybrid density functional theoretical calculations. It was found out that both the monomeric ortho-UO2(OH)20 and dimeric (UO2)2(OH)2
2+ complexes have bent O=U=O angles (~170°). This is attributed to significant donation from the equatorial OH− ligands to the uranyl moiety. It was also found that the ortho- and meta-UO2(OH)2(H2O)3
0 complexes lie very close in energy, and that both isomers may exist in normal aqueous media.
- Chemical Physics Letters 347 (1-3), 127-132 (2001)
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