Infrared Spectra and Density Functional Calculations of the SUO2 Molecule

Reactions of laser-ablated U atoms with SO2 molecules gave the very stable U(VI) molecule, SUO2, as the major product. Infrared absorptions for two new OUO stretching modes were observed in solid argon and neon. The band assignments were confirmed by appropriate 34SO2, S18O2, and S16,18O2 isotopic...

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Bibliographic Details
Published in:Inorganic chemistry 2009-07, Vol.48 (14), p.6888-6895
Main Authors: Wang, Xuefeng, Andrews, Lester, Marsden, Colin J
Format: Article
Language:English
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Summary:Reactions of laser-ablated U atoms with SO2 molecules gave the very stable U(VI) molecule, SUO2, as the major product. Infrared absorptions for two new OUO stretching modes were observed in solid argon and neon. The band assignments were confirmed by appropriate 34SO2, S18O2, and S16,18O2 isotopic shifts. B3LYP and BPW91 density functional calculations were performed to determine molecular structure, vibrational frequencies, and isotopic shifts. The C 2v structure is analogous to those computed for UO3 and US3. Minor products were identified as SUO, the SUO2 + cation, and the (SO2)(SUO2) adduct.
ISSN:0020-1669
1520-510X
DOI:10.1021/ic900869f