Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes | Zendy

Mateusz Dembowski | Zendy; Varinia Bernales | Zendy; Jie Qiu | Zendy; Sarah Hickam | Zendy; Gabriel Gaspar | Zendy; Laura Gagliardi | Zendy; Peter C. Burns | Zendy

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Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes

Author(s) -

Mateusz Dembowski,

Varinia Bernales,

Jie Qiu,

Sarah Hickam,

Gabriel Gaspar,

Laura Gagliardi,

Peter C. Burns

Publication year - 2017

Publication title -

inorganic chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.348

H-Index - 233

eISSN - 1520-510X

pISSN - 0020-1669

DOI - 10.1021/acs.inorgchem.6b02666

Subject(s) - chemistry , uranyl , raman spectroscopy , spectral line , computational chemistry , inorganic chemistry , ion , organic chemistry , physics , optics , astronomy

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), (UO 2 (O 2 ) 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 18 O 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 (O 2 2- ).

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