67Zn solid-state and single-crystal NMR spectroscopy and X-ray crystal structure of zinc formate dihydrate.
67Zn solid-state and single-crystal NMR spectroscopy and X-ray crystal structure of zinc formate dihydrate.
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DOI：
10.1021/ja011701e
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发表时间：
2002-01
影响因子：
15
通讯作者：
A. Lipton;Mark D. Smith;R. D. Adams;P. D. Ellis
中科院分区：
文献类型：
--
作者：
A. Lipton;Mark D. Smith;R. D. Adams;P. D. Ellis
测定了二水合甲酸锌的晶体结构、四极耦合参数和各位电场梯度张量的取向。在不对称单元中有两个不同的位置：一个包含四个具有两种桥接形式的平面内水，另一个包含六个桥接形式。利用同位素标记和交叉极化方法确定了固体核磁共振谱线的位置。水合位点对应的线形具有9.6 MHz的四极耦合常数（Cq），无水位点的Cq为6.2 MHz。在18.8 T下进行的高场固体核磁共振实验证实了化学屏蔽对观察到的线形的贡献。
The crystal structure, quadrupole coupling parameters, and the orientation of the electric field gradient tensors for each site of zinc formate dihydrate have been determined. There are two distinct sites in the asymmetric unit: one containing four in-plane waters with two bridging formats, the other containing six bridging formates. The solid-state NMR lineshapes have been assigned to their respective sites by using isotopic labeling and cross-polarization methods. The hydrated site corresponds to the lineshape having a quadrupole coupling constant (Cq) of 9.6 MHz and the anhydrous site has a Cq of 6.2 MHz. The absence of chemical shielding contributions to the observed lineshapes has been verified with a high-field solid-state NMR experiment performed at 18.8 T.