Complexation-induced changes in 1H NMR chemical shift for supramolecular structure determination

被引：0
|
作者：
Hunter, CA [1 ]
Packer, MJ [1 ]
机构：
[1] Univ Sheffield, Krebs Inst Biomolec Res, Dept Chem, Sheffield S3 7HF, S Yorkshire, England
来源：
CHEMISTRY-A EUROPEAN JOURNAL | 1999年 / 5卷 / 06期
关键词：
computer chemistry; genetic algorithm; NMR spectroscopy; ring current; structure elucidation; supramolecular chemistry;
D O I：
10.1002/(SICI)1521-3765(19990604)5:6<1891::AID-CHEM1891>3.0.CO;2-G
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
Complexation-induced changes in H-1 NMR chemical shift have been used to determine high-resolution three-dimensional structures of supramolecular complexes. The approach has been validated for a system in which the X-ray crystal structure of the complex can be compared with the optimised NMR structure, and the agreement is remarkably good (rmsd = 0.37 Angstrom). Determination of the solution structure of an H-bonded zipper complex is used to demonstrate the power of the approach in systems for which alternative tools for structure determination are not useful.
引用
收藏
页码：1891 / 1897
页数：7
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