Hydrogen bond network and bond valence analysis on uranyl sulfate compounds with organic-based interstitial cations

Kohlgruber, Tsuyoshi A.; Perry, Samuel N.; Sigmon, Ginger E.; Oliver, Allen G.; Burns, Peter C.

doi:10.1016/j.jssc.2021.122871

Cited by 5 publications

(2 citation statements)

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“…Due to their ready availability, the ILs used to synthesize uranyl compounds are largely imidazolium based. Earlier studies have produced monomeric and dimeric structures built from uranyl ions, − chains and sheets, − isolated clusters, ,, and a few metal–organic frameworks . Existing methods use complex mixtures of ligands or additional metals in combination with the IL and uranium, which renders the predictability of starting material and product solubility challenging .…”

Section: Introductionmentioning

confidence: 99%

Utilizing Ionic Liquids as Bifunctional Reagents for the Ionothermal Synthesis of Uranyl Compounds

Felton,

Kohlgruber,

Tucker

et al. 2023

Crystal Growth & Design

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The extraction of actinides, specifically uranyl and other actinyl ions, from fission products is a critical aspect of spent nuclear fuel reprocessing. In this study, ionothermal syntheses were conducted to control the formation of uranyl (UO2)2+ salt complexes generated by exposure to a selection of ionic liquids (ILs). The high-thermal stability and ligation potential of ILs were exploited in a multifaceted approach toward uranyl salt complexation by enabling ligation of the IL anionic component while simultaneously providing polar reaction media to promote speciation. Furthermore, an evaluation of uranyl complex templating by the IL cation revealed that small, heterocyclic cationic molecules resulted in more densely packed anionic clusters. The uranium source was also varied to determine the oxidizing effect of nitrate on the ILs and the propensity for nitrate and acetate byproduct formation. Uranyl triflate was found to be the optimal uranium source for the production of pure uranyl complexes. The degree to which nitrate oxidizes the ILs was investigated to determine what oxidation products form and subsequently coordinate to the uranyl ion. Finally, it was shown that a uranyl succinate framework can be synthesized in high yield from an IL that contains succinate as the anion.

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Section: Introductionmentioning

confidence: 99%

Utilizing Ionic Liquids as Bifunctional Reagents for the Ionothermal Synthesis of Uranyl Compounds

Felton,

Kohlgruber,

Tucker

et al. 2023

Crystal Growth & Design

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“…Water plays a crucial role in biological and chemical systems as the matrix of life, and hydrogen bond, especially its strength, is vital to the exhibited properties of water. − Chaplin et al suggested that if the strength of hydrogen bonds in water is 7% stronger, the freezing temperature would increase to the average surface temperature (15 °C) of Earth, while the water would boil at a normal human body temperature if it is 22% weaker . Hence, large numbers of studies have been performed to explore the strength of hydrogen bonds.…”

Section: Introductionmentioning

confidence: 99%

Enhanced Hydrogen Bonds of the (H₂O)_n (n = 4–8) Clusters Confined in Uranyl Peroxide Cluster Na₂₀(UO₂)₂₀(O₂)₃₀

Song

2023

Inorg. Chem.

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Water is a basic resource and an essential component of living organisms. It often exhibits some novel properties under confinement. The water clusters (H2O) n (n = 4–8) confined in the cavity of uranyl peroxide cluster Na20(UO2)20(O2)30 (U20) have been computationally investigated by using ab initio molecular dynamics (AIMD) simulations and density functional theory (DFT) calculations in this study. The results show that the confined water clusters can form hydrogen bonds with the internal oxygen atoms (Ouranyl) of U20, and their conformations changed significantly. The average lengths (2.553–2.645 Å) of hydrogen bonds in confined (H2O) n are shorter than those (2.731–2.841 Å) in the corresponding free water clusters. Moreover, these confined hydrogen bonds show better hydrogen bond patterns according to the quantified indices. The natural bond orbital (NBO) calculations determine that there is electron transferring from the U20 to its interior (H2O) n . It is the main reason for enhancing hydrogen bond interactions among the confined water molecules because their oxygen atoms are more negatively charged and their hydrogen atoms are more positively charged. The quantum theory of atoms in molecules (QTAIM) and interacting quantum atoms (IQA) analyses indicate that the confined hydrogen bonds are more covalent, based on the significant electron density ρ(r) and local energy density H(r) at the bond critical points (BCPs), and the stronger energies of interatomic exchange interactions (V xc). These findings may help to promote the communication of confined water clusters and enrich the understating of confined hydrogen bonds.

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Exploration of one-dimensional hydrogen bonding organic framework (1D-HOF) and charge transfer dynamics in N’-benzylbenzohydrazide: A comprehensive structural and quantum computational investigation

Karthik,

Maithra,

Kumar

et al. 2024

Journal of Molecular Structure

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Hydrogen bond network and bond valence analysis on uranyl sulfate compounds with organic-based interstitial cations

Cited by 5 publications

References 59 publications

Utilizing Ionic Liquids as Bifunctional Reagents for the Ionothermal Synthesis of Uranyl Compounds

Utilizing Ionic Liquids as Bifunctional Reagents for the Ionothermal Synthesis of Uranyl Compounds

Enhanced Hydrogen Bonds of the (H₂O)_n (n = 4–8) Clusters Confined in Uranyl Peroxide Cluster Na₂₀(UO₂)₂₀(O₂)₃₀

Exploration of one-dimensional hydrogen bonding organic framework (1D-HOF) and charge transfer dynamics in N’-benzylbenzohydrazide: A comprehensive structural and quantum computational investigation

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Hydrogen bond network and bond valence analysis on uranyl sulfate compounds with organic-based interstitial cations

Cited by 5 publications

References 59 publications

Utilizing Ionic Liquids as Bifunctional Reagents for the Ionothermal Synthesis of Uranyl Compounds

Utilizing Ionic Liquids as Bifunctional Reagents for the Ionothermal Synthesis of Uranyl Compounds

Enhanced Hydrogen Bonds of the (H2O)n (n = 4–8) Clusters Confined in Uranyl Peroxide Cluster Na20(UO2)20(O2)30

Exploration of one-dimensional hydrogen bonding organic framework (1D-HOF) and charge transfer dynamics in N’-benzylbenzohydrazide: A comprehensive structural and quantum computational investigation

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Enhanced Hydrogen Bonds of the (H₂O)_n (n = 4–8) Clusters Confined in Uranyl Peroxide Cluster Na₂₀(UO₂)₂₀(O₂)₃₀