Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study

Pyrch, Mikaela M.; Augustine, Logan J.; Williams, James M.; Mason, Sara E.; Forbes, Tori Z.

doi:10.1039/d2dt00200k

Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study

Journal Article · Mon Feb 28 00:00:00 EST 2022 · Dalton Transactions

DOI:https://doi.org/10.1039/d2dt00200k· OSTI ID:1978879

^[1]; ^[2]; Williams, James M. ^[2]; Mason, Sara E. ^[2]; ^[2]

University of Iowa, Iowa City, IA (United States); OSTI
University of Iowa, Iowa City, IA (United States)

Actinyl–Actinyl interactions (AAIs) occur in pentavalent actinide systems, particularly for neptunium (Np), and lead to complex vibrational signals that are challenging to analyze and interpret. Previous studies have focused on neptunyl–neptunyl dimeric species, but trimers and tetramers have been identified as the primary motif for extended topologies observed in solid-state materials. Our hypothesis is that trimeric and tetrameric AAIs lead to the additional signals in the vibrational spectra, but this has yet to be explored systematically. Herein, we investigate three different neptunyl–neptunyl subunits (dimeric, trimeric, tetrameric) and determine the vibrational frequencies of the O=Np=O stretches using both computational and experimental approaches. Density Functional Theory (DFT) was used to identify distinct vibrational motions related to specific neptunyl oligomers and compared to previous literature precedent from Np(V) in HClO₄ and HCl systems. The vibrational behavior of Np(V) in HNO₃ was then evaluated via Raman spectroscopy. As the solution evaporated signals were linked to trimeric and tetrameric models. Solid phases produced in the evaporation include (NpO₂)₂(NO₃)₂(H₂O)₅ and newly identified crystalline phase, Na(NpO₂)(NO₃)₂·4H₂O (NpNa). Furthermore, the combined computational studies and vibrational analysis provide evidence for unique observable vibrational bands for each polymerized subunit, allowing us to assign spectral features to trimeric and tetrameric models within three different simple anionic systems.

View Accepted Manuscript (DOE)

Research Organization:: University of Iowa, Iowa City, IA (United States)

Sponsoring Organization:: USDOE; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0021420

OSTI ID:: 1978879

Alternate ID(s):: OSTI ID: 2386965
OSTI ID: 1847973

Journal Information:: Dalton Transactions, Journal Name: Dalton Transactions Journal Issue: 12 Vol. 51; ISSN 1477-9226

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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