Investigations of Uranyl Fluoride Sesquihydrate (UO2F2·1.57H2O): Combining 19F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations,The Journal of Physical Chemistry A

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Investigations of Uranyl Fluoride Sesquihydrate (UO2F2·1.57H2O): Combining 19F Solid-State MAS NMR Spectroscopy and GIPAW Chemical Shift Calculations
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2018-07-26 00:00:00 , DOI: 10.1021/acs.jpca.8b04369
Michael A. DeVore ₁ , Christopher A. Klug ₂ , Maria R. Kriz ₁ , Lindsay E. Roy ₁ , Matthew S. Wellons ₁

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High-resolution ¹⁹F magic-angle spinning (MAS) NMR spectra were obtained for the uranium-bearing solid uranyl fluoride sesquihydrate (UO₂F₂·1.57H₂O). While there are seven distinct crystallographic fluorine sites, the ¹⁹F NMR spectrum reveals six peaks at −33.3, 9.1, 25.7, 33.0, 39.0, and 48.2 ppm, with the peak at 33.0 ppm twice the intensity of all the others and therefore corresponding to two sites. To assign the peaks in the experimental spectra to crystallographic sites, ¹⁹F chemical shifts were calculated using the gauge including projector augmented waves (GIPAW) plane-wave pseudopotential approach for a DFT-optimized crystal structure. The peak assignments from DFT are consistent with two-dimensional double-quantum ¹⁹F MAS NMR experiments.

中文翻译：

铀酰氟半水合物（UO ₂ F ₂ ·1.57H ₂ O）的研究：结合¹⁹ F固态MAS NMR光谱和GIPAW化学位移计算

获得了含铀的固体铀酰氟倍半水合物（UO ₂ F ₂ ·1.57H ₂ O）的高分辨率¹⁹ F魔角旋转（MAS）NMR光谱。尽管有七个不同的结晶氟位点，但¹⁹ F NMR光谱显示了在-33.3、9.1、25.7、33.0、39.0和48.2 ppm处有六个峰，其中在33.0 ppm处的峰是所有其他峰强度的两倍，因此对应于两个站点。要将实验光谱中的峰分配给晶体学位置，¹⁹使用包括用于DFT优化的晶体结构的投影仪增强波（GIPAW）平面波pseudo势方法的量规来计算F化学位移。DFT的峰分配与二维双量子¹⁹ F MAS NMR实验一致。

更新日期：2018-07-26

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