A combined theoretical and solid-state (17)O nuclear magnetic resonance (NMR) study of the electronic structure of the uranyl ion UO(2)(2+) in (NH(4))(4)UO(2)(CO(3))(3) and rutherfordine (UO(2)CO(3)) is presented, the former representing a system with a hydrogen-bonding environment around the uranyl oxygens and the latter exemplifying a uranyl environment without hydrogens. Relativistic density functional calculations reveal unique features of the U-O covalent bond, including the finding of (17)O chemical shift anisotropies that are among the largest for oxygen ever reported (>1200 ppm). Computational results for the oxygen electric field gradient tensor are found to be consistently larger in magnitude than experimental solid-state (17)O NMR measurements in a 7.05 T magnetic field indicate. A modified version of the Solomon theory of the two-spin echo amplitude for a spin-5/2 nucleus is developed and applied to the analysis of the (17)O echo signal of U (17)O(2)(2+).
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1063/1.3308499 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Phosphorus Oxidation Controls Epitaxial Shell Growth in InP/ZnSe Quantum Dots.
ACS Nano
January 2025
Optoelectronic Materials Section, Faculty of Applied Sciences, Delft University of Technology, Van der Maasweg 9, 2629 HZ Delft, The Netherlands.
InP/ZnSe/ZnS core/shell/shell quantum dots are the most investigated quantum dot material for commercial applications involving visible light emission. The inner InP/ZnSe interface is complex since it is not charge balanced, and the InP surface is prone to oxidation. The role of oxidative defects at this interface has remained a topic of debate, with conflicting reports of both detrimental and beneficial effects on the quantum dot properties.
View Article and Find Full Text PDFFluoromethyl Triflate and Fluoromethyl Fluorosulfonate: Easily Accessible and Powerful Fluoromethylation Reagents.
Angew Chem Int Ed Engl
December 2024
Lehrstuhl für Anorganische Chemie und Strukturchemie, Fakultät für Chemie, Universität Bielefeld, Universitätsstraße 25, 33615, Bielefeld, Germany.
Fluoromethyl triflate (superfluoromethyl, SFM, FHCOSOCF) and fluoromethyl fluorosulfonate (magic fluoromethyl, MFM, FHCOSOF) are two easily synthesized, highly effective and non-ozone depleting fluoromethylation reagents. They are analogous to the well-known and widely used methylation reagents HCOSOCF and HCOSOF. Both SFM and MFM have been fully characterized by multinuclear NMR spectroscopy (H, C, O, F, S).
View Article and Find Full Text PDFO NMR relaxation measurements for investigation of molecular dynamics in static solids using sodium nitrate as a model compound.
Solid State Nucl Magn Reson
December 2024
Department of Mathematics, University of Colorado Denver, Denver, CO, 80204, USA.
O NMR methods are emerging as a powerful tool for determination of structure and dynamics in materials and biological solids. We present experimental and theoretical frameworks for measurements of O NMR relaxation times in static solids focusing on the excitation of the central transition of the O spin 5/2 system. We employ O-enriched NaNO as a model compound, in which the nitrate oxygen atoms undergo 3-fold jumps.
View Article and Find Full Text PDFO NMR Spectroscopy Reveals CO Speciation and Dynamics in Hydroxide-based Carbon Capture Materials.
Chemphyschem
November 2024
University of Cambridge, Yusuf Hamied Department of Chemistry, Cambridge, CB2 1EW, UK.
Article Synopsis
- Carbon dioxide capture technologies are crucial for addressing climate change, and solid-state O NMR spectroscopy can enhance the development of effective sorbent materials.
- Researchers conducted static density functional theory NMR calculations to differentiate between bicarbonate, carbonate, and water species in hydroxide-based CO capture systems.
- They propose a new workflow utilizing machine-learning force fields for dynamic modeling, which better aligns computational results with experimental findings, leading to insights into the binding mechanisms in metal-organic frameworks.
Investigations of the interactions between ZnO nanorods and H with O NMR spectroscopy.
Chem Commun (Camb)
November 2024
Key Laboratory of Mesoscopic Chemistry of Ministry of Education and Collaborative Innovation Center of Chemistry for Life Sciences, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.
The interactions between ZnO nanorods and H at different temperatures are revealed with O solid-state NMR spectroscopy in combination with a variety of different characterization methods. These results should enable further understanding of the adsorption properties of H on ZnO nanocrystalline or related nanomaterials.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!