NMR spectroscopy: quantum-chemical calculations

被引：84
作者：
Buehl, Michael [1 ]
van Mourik, Tanja [1 ]
机构：
[1] Univ St Andrews, EaStCHEM Sch Chem, St Andrews KY16 9ST, Fife, Scotland
来源：
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2011年 / 1卷 / 04期
关键词：
DENSITY-FUNCTIONAL THEORY; SPIN COUPLING-CONSTANTS; SCALAR J-COUPLINGS; BOND C-13-N-15 3-BOND; SOLID-STATE; SHIELDING CONSTANTS; DFT CALCULATIONS; PEPTIDE MODELS; HYDROGEN-BONDS; SHIFT TENSORS;
D O I：
10.1002/wcms.63
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The first-principles computation of nuclear magnetic resonance parameters, in particular chemical shift and spin-spin coupling tensors, is reviewed. After a brief nontechnical introduction into the methodology behind such calculations, selected applications from chemistry and biochemistry in solution and the solid state are highlighted. Special attention is called to cases wherein theory can help in structure determination and refinement, as well as in the interpretation of the observables. (C) 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 634-647 DOI:10.1002/wcms.63
引用
收藏
页码：634 / 647
页数：14
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