Correlations between 51V solid-state NMR parameters and chemical structure of vanadium (V) complexes as models for related metalloproteins and catalysts
Correlations between 51V solid-state NMR parameters and chemical structure of vanadium (V) complexes as models for related metalloproteins and catalysts
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DOI：
10.1016/j.ssnmr.2009.11.003
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发表时间：
2009-12-01
影响因子：
3.2
通讯作者：
Buntkowsky, Gerd
中科院分区：
文献类型：
--
作者：
Fenn, Annika;Waechtler, Maria;Buntkowsky, Gerd
从化学结构上解释了V-51固体MAS的四极相互作用和CSA相互作用的参数，模拟钒酶的模型络合物以及含钒催化剂和酶络合物的核磁共振研究。这种解释是基于15个钒配合物的数据，其中包括2个新的未曾发表的数据和13个我们已发表的数据，建立了这类化合物的化学结构与V-51固体核磁共振数据之间的关联。特别是对于各向同性化学位移增量(Iso)和化学位移各向异性增量(Sigma)，可以建立这些化合物与特定结构特征的关联，如钒原子的配位数、配位氮的数量、氧原子的数量和络合物的化学环境。此外，还得到了固体核磁共振参数与比键角和键长之间的定量关联。我们的结果可能对未来有关钒酸酶和钒酸盐蛋白组件的结构和作用模式的研究特别感兴趣，包括使用钒酸加合物作为磷酸盐代谢系统的过渡态类似物。(C)2009 Elsevier Inc.保留所有权利。
The parameters describing the quadrupolar and CSA interactions of V-51 solid-state MAS NMR investigations of model complexes mimicking vanadoenzymes as well as vanadium containing catalysts and enzyme complexes are interpreted with respect to the chemical structure. The interpretation is based on the data of 15 vanadium complexes including two new complexes with previously unpublished data and 13 complexes with data previously published by us, Correlations between the chemical structure and the V-51 solid-state NMR data of this class of compounds have been established. Especially for the isotropic chemical shift delta(iso) and the chemical shift anisotropy delta(sigma), correlations with specific structural features like the coordination number of the vanadium atom, the number of coordinating nitrogens, the number of oxygen atoms and the chemical surrounding of the complex could be established for these compounds. Moreover, quantitative correlations between the solid-state NMR parameters and specific bond angles and bond lengths have been obtained. Our results can be of particular interest for future investigations concerning the structure and the mode of action of related vanadoenzymes and vanadate protein assemblies, including the use of vanaclate adducts as transition state analogs for phosphate metabolizing systems. (C) 2009 Elsevier Inc. All rights reserved.