ChemInform Abstract: Density Functional Theory — A Powerful Tool for Theoretical Studies in Coordination Chemistry
✍ Scribed by H. Chermette
- Publisher
- John Wiley and Sons
- Year
- 2010
- Weight
- 23 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0931-7597
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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