Solid-State 17O NMR of Oxygen鈥揘itrogen Singly Bonded Compounds: Hydroxylammonium Chloride and Sodium Trioxodinitrate (Angeli鈥檚 Salt)

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• 作者：Jiasheng Lu ; Xianqi Kong ; Victor Terskikh ; Gang Wu
• 刊名：Journal of Physical Chemistry A
• 出版年：2015
• 出版时间：July 23, 2015
• 年：2015
• 卷：119
• 期：29
• 页码：8133-8138
• 全文大小：333K
• ISSN：1520-5215

文摘

We report a solid-state NMR study of ¹⁷O-labeled hydroxylammonium chloride ([H¹⁷O-NH₃]Cl) and sodium trioxodinitrate monohydrate (Na₂[¹⁷ONNO₂]路H₂O, Angeli鈥檚 salt). The common feature in these two compounds is that they both contain oxygen atoms that are singly bonded to nitrogen. For this class of oxygen-containing functional groups, there is very limited solid-state ¹⁷O NMR data in the literature. In this work, we experimentally measured the ¹⁷O chemical shift and quadrupolar coupling tensors. With the aid of plane-wave DFT computation, the ¹⁷O NMR tensor orientations were determined in the molecular frame of reference. We found that the characteristic feature of an O鈥揘 single bond is that the ¹⁷O nucleus exhibits a large quadrupolar coupling constant (13鈥?5 MHz) but a rather small chemical shift anisotropy (100鈥?50 ppm), in sharp contrast with the nitroso (O鈺怤) functional group for which both quantities are very large (e.g., 16 MHz and 3000 ppm, respectively).