Chemical Shifts in Nuclear Magnetic Resonance
Nuclear Magnetic Resonance and Electron Spin Resonance Spectroscopy
Published Online: 15 SEP 2006
Copyright © 2000 John Wiley & Sons, Ltd. All rights reserved.
Encyclopedia of Analytical Chemistry
How to Cite
Van Bramer, S. E. 2006. Chemical Shifts in Nuclear Magnetic Resonance. Encyclopedia of Analytical Chemistry. .
- Published Online: 15 SEP 2006
This article explains a variety of methods used to calculate 13C and proton (1H) chemical shifts for alkanes, alkenes, aromatic compounds, and cyclic compounds. Additivity rules, which account for the effect of different functional groups, are used to calculate chemical shifts for a wide range of compounds. Example calculations are provided for each rule, to clarify the use and for comparison with experimental results. The chemical shifts calculated with these rules are typically accurate to ±10 ppm for 13C nuclear magnetic resonance (NMR) and ±0.5 ppm for 1H-NMR.