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	NMR and Theoretical Study on the Coordination and Solution Structures
	XianYongYu ; ShuHuiCai ; XinXu ; ZhongChen
	2005-11-08
英文摘要	To simulate the types of coordination and solution structures of the active site of haloperoxidases, the interaction systems between diperoxovanadate complexes [OV(O2)2L]n- (n ) 1 or 3, L ) oxalate or H2O) and a series of histidine-like ligands in solution have been studied by using 1D multinuclear (1H, 13C, and 51V) 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 histidinelike ligands is imidazole > 2-methylimidazole > carnosine ? 4-methylimidazole > histidine. Competitive coordination interactions result in a series of new peroxovanadate species [OV(O2)2L¢]- (L¢ ) histidine-like ligands). When the ligands are 4-methylimidazole, histidine, and carnosine, 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 histidine-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.
语种	英语
出版者	American Chemical Society
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/7541]
专题	物理技术－已发表论文
推荐引用方式 GB/T 7714	XianYongYu,ShuHuiCai,XinXu,et al. NMR and Theoretical Study on the Coordination and Solution Structures[J],2005.
APA	XianYongYu,ShuHuiCai,XinXu,&ZhongChen.(2005).NMR and Theoretical Study on the Coordination and Solution Structures..
MLA	XianYongYu,et al."NMR and Theoretical Study on the Coordination and Solution Structures".(2005).

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