Use of vibrational spectroscopy to identify the formation of neptunyl–neptunyl interactions: a paired density functional theory and Raman spectroscopy study
| Autor: | Mikaela M. Pyrch, Logan J. Augustine, James M. Williams, Sara E. Mason, Tori Z. Forbes |
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| Rok vydání: | 2022 |
| Předmět: | |
| Zdroj: | Dalton Transactions. 51:4772-4785 |
| ISSN: | 1477-9234 1477-9226 |
| DOI: | 10.1039/d2dt00200k |
| Popis: | 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 ONpO 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 HClO |
| Databáze: | OpenAIRE |
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