Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study.

Content Provider	Semantic Scholar
Author	Bühl, Michael Schreckenbach, Georg Sieffert, Nicolas Wipff, Georges
Copyright Year	2009
Abstract	The inclusion of NH(4)(+) as counterions in Car-Parrinello molecular dynamics (CPMD) simulations of anionic uranyl(VI) complexes is proposed as a viable approach to modeling "real" aqueous solutions. For [UO(2)F(4)(H(2)O)](2-) in water, it is shown that the inclusion of two NH(4)(+) ions strengthens the bond between uranyl and the water ligand by ca. 2 kcal/mol, improving the accordance with experiment. According to CPMD simulations for [UO(2)X(5)][NH(4)](3) (X = F, OH) in water, the fifth fluoride is bound much stronger than the fifth OH(-). Implications for a recently proposed model for oxygen exchange in uranyl hydroxide are discussed.
Starting Page	547
Ending Page	548
Page Count	2
File Format	PDF HTM / HTML
Alternate Webpage(s)	https://research-repository.st-andrews.ac.uk/bitstream/handle/10023/1752/pubUO2NH4_revised.pdf;sequence=1
PubMed reference number	19780567v1
Alternate Webpage(s)	https://doi.org/10.1021/ic901298q
DOI	10.1021/ic901298q
Journal	Inorganic chemistry
Volume Number	48
Issue Number	21
Language	English
Access Restriction	Open
Subject Keyword	Chimeric antigen receptor Fluorides Hydroxide Ion Hydroxyl Radical Ions Ligands Mole, unit of measurement Molecular Dynamics Oxygen kilocalorie
Content Type	Text
Resource Type	Article