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NMR and theoretical study on the coordination and solution structures of the interaction between diperoxovanadate complexes and histidine-like ligands

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NMR and theoretical study on the coordination and solution structures of the interaction.htm (392bytes)
Date
2005-08
Author
Xian-Yong Yu
于贤勇
Shu-Hui Cai
Xin Xu
徐昕
Zhong Chen
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  • 化学化工-已发表论文 [14469]
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Abstract
To simulate the types of coordination and solution structures of the active site of haloperoxiclases, the interaction systems between diperoxovanadate complexes [OV(O-2)(2)L](n-) (n = 1 or 3, L = oxalate or H2O) and a series of histidine-like ligands in solution have been studied by using 1 D multinuclear (H-1, C-13, and V-51) NMR, 2D diffusion ordered spectroscopy, and variable-temperature NMR in 0.15 mol/L NaCl ionic medium, representing the physiological conditions of human blood. Some direct NMR data are given for the first time. The reactivity among the histidine-like ligands is imidazole > 2-methylimidazole > camosine approximate to 4-methylimidazole > histidine. Competitive coordination interactions result in a series of new peroxovanadate species [OV(O-2)(2)L '](-) (L ' = histidine-like ligands). When the ligands are 4-methylimidazole, histidine, and camosine, a pair of isomers have been observed, which are attributed to different types of coordination between vanadium atom and ligands. The results of density functional theory calculations provided a reasonable explanation on the relative reactivity of the histicline-like ligands and the molar ratios of isomers. Theoretical results signify the importance of the solvation effect for the reactivity and stability of the interaction systems.
Citation
Inorg. Chem., 2005, 44 (19): 6755–6762
URI
http://dx.doi.org/doi:10.1021/ic050739f
https://dspace.xmu.edu.cn/handle/2288/11135

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