Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes
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https://figshare.com/articles/dataset/Computationally-Guided_Assignment_of_Unexpected_Signals_in_the_Raman_Spectra_of_Uranyl_Triperoxide_Complexes/4541002
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资源简介：
Combination of uranium, peroxide,
and mono- (Na, K) or divalent (Mg, Ca, Sr) cations under alkaline
aqueous conditions results in the rapid formation of anionic uranyl
triperoxide monomers (UTs), (UO2(O2)3)4–, exhibiting unique Raman signatures. Electronic
structure calculations were decisive for the interpretation of the
spectra and assignment of unexpected signals associated with vibrations
of the uranyl and peroxide ions. Assignments were verified by 18O isotopic labeling of the uranyl ions supporting the computational-based
interpretation of the experimentally observed peaks and the assignment
of a novel asymmetric vibration of the peroxide ligands, v2(O22–).
创建时间：
2017-01-11
