(67)Zn NMR chemical shifts and electric field gradients in zinc complexes: a quantum chemical investigation.
(67)Zn NMR chemical shifts and electric field gradients in zinc complexes: a quantum chemical investigation.
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DOI：
10.1021/ja040242p
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发表时间：
2005-02
影响因子：
15
通讯作者：
Yong Zhang;Sujoy Mukherjee;E. Oldfield
中科院分区：
文献类型：
--
作者：
Yong Zhang;Sujoy Mukherjee;E. Oldfield
我们用量子化学方法预测了一系列仿生和无机锌配合物的67 Zn NMR化学位移以及四极耦合常数（CQ）。67 Zn化学位移预测为R2 = 0.975，对应于在整个365 ppm 67 Zn化学位移范围内的24.3 ppm或6.7%误差。预测67 Zn CQ值的R2 = 0.991，对应于整个38.75 MHz范围内的1.17 MHz或3.0%误差。一系列含N、O配体的配合物的~（67）Zn NMR位移一般与氧配体的数目高度相关。计算67 Zn NMR位移以及CQ值的能力开辟了在蛋白质的结构测定或细化中使用这两种性质的可能性。
We have used quantum chemical methods to predict 67Zn NMR chemical shifts as well as quadrupole coupling constants (CQ) in a series of biomimetic and inorganic zinc complexes. The 67Zn chemical shifts are predicted with an R2 = 0.975, corresponding to a 24.3 ppm or 6.7% error over the entire 365 ppm 67Zn chemical shift range. The 67Zn CQ values are predicted with an R2 = 0.991, corresponding to a 1.17 MHz or 3.0% error over the entire 38.75 MHz range. The 67Zn NMR shifts in a series of complexes containing N,O ligands are, in general, highly correlated with the number of oxygen ligands. The ability to compute 67Zn NMR shifts as well as CQ values opens up the possibility of using both of these properties in structure determination or refinement in proteins.