Role of the Uranyl Oxo Group as a Hydrogen Bond Acceptor

Journal Article · Sat Jan 01 04:00:00 EST 2011 · Inorganic Chemistry

DOI:https://doi.org/10.1021/ic102448q· OSTI ID:1023834

Watson, Lori A ^[1]; Hay, Benjamin ^[1]

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1. ORNL

Density functional theory calculations have been used to evaluate the geometries and energetics of interactions between a number of uranyl complexes and hydrogen bond donor groups. The results reveal that although traditional hydrogen bond donors are repelled by the oxo group in the [UO{sub 2}(OH{sub 2}){sub 5}]{sup 2+} species, they are attracted to the oxo groups in [UO{sub 2}(OH{sub 2}){sub 2}(NO{sub 3}){sub 2}]{sup 0}, [UO{sub 2}(NO{sub 3}){sub 3}]{sup -}, and [UO{sub 2}Cl{sub 4}]{sup 2-} species. Hydrogen bond strength depends on the equatorial ligation and can exceed 15 kcal mol{sup -1}. The results also reveal the existence of directionality at the uranyl oxo acceptor, with a weak preference for linear U=O---H angles.

• Research Organization: Oak Ridge National Laboratory (ORNL)
• Sponsoring Organization: NE USDOE - Office of Nuclear Energy
• DOE Contract Number: AC05-00OR22725
• OSTI ID: 1023834
• Journal Information: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 6 Vol. 50; ISSN 0020-1669
• Country of Publication: United States
• Language: English

Related Subjects

08 HYDROGEN
FUNCTIONALS
HYDROGEN
URANYL COMPLEXES