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ChemInform Abstract: Theoretical Study of Stable trans and cis Isomers in [UO2(OH)4]2- Using Relativistic Density Functional Theory.

✍ Scribed by G. SCHRECKENBACH; P. J. HAY; R. L. MARTIN

Publisher: John Wiley and Sons
Year: 2010
Weight: 30 KB
Volume: 29
Category: Article
ISSN: 0931-7597
DOI: 10.1002/chin.199844002

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✦ Synopsis

Theoretical Study of Stable trans and cis Isomers in [UO 2 (OH) 4 ] 2- Using Relativistic Density Functional Theory.

-Relativistic DFT calculations for uranyl(VI) tetrahydroxide yield a total of nine stable structures possessing either a linear (trans-uranyl) or a bent uranyl bond (cis-uranyl). The structures, vibrational frequencies, and relative energies are discussed and a mechanism for the intramolecular oxygen ligand exchange is proposed. -

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