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

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

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 th...

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Veröffentlicht in:Inorganic chemistry 2017-02, Vol.56 (3), p.1574-1580
Hauptverfasser: Dembowski, Mateusz, Bernales, Varinia, Qiu, Jie, Hickam, Sarah, Gaspar, Gabriel, Gagliardi, Laura, Burns, Peter C
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Sprache:eng
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materials and chemistry by design
nuclear (including radiation effects)
RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
synthesis (novel materials)
synthesis (self-assembly)
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container_end_page 1580
container_issue 3
container_start_page 1574
container_title Inorganic chemistry
container_volume 56
creator Dembowski, Mateusz
Bernales, Varinia
Qiu, Jie
Hickam, Sarah
Gaspar, Gabriel
Gagliardi, Laura
Burns, Peter C
description 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 (O2 2–).
doi_str_mv 10.1021/acs.inorgchem.6b02666
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subjects materials and chemistry by design
nuclear (including radiation effects)
RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
synthesis (novel materials)
synthesis (self-assembly)
title Computationally-Guided Assignment of Unexpected Signals in the Raman Spectra of Uranyl Triperoxide Complexes
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