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Provisional Recommendations

Physical and Biophysical Chemistry Division
Commission Molecular Structure and Spectroscopy

NMR Nomenclature: Nuclear Spin Properties and Conventions for Chemical Shifts

A unified scale is recommended for reporting the NMR chemical shifts of all nuclei relative to the 1H resonance of tetramethylsilane. The unified scale is designed to provide a precise resonance frequency X in a magnetic field in which the 1H resonance of TMS in dilute solution (< 1% by volume) in chloroform is exactly 100 MHz. Referencing procedures are discussed, including matters of practical application of the unified scale. Secondary reference samples are recommended for each nucleus, and the relevant values of X are listed, many of which are the results of new measurements.

Some earlier recommendations relating to the reporting of chemical shifts are endorsed, though a minor change to the definition of the d scale is suggested. Relations between the unified scale and recently published recommendations for referencing in aqueous solutions (for specific use in biochemical work) are mentioned, as well as the special effects of working in the solid state with magic-angle spinning. In all, nine new recommendations relating to chemical shifts are made.

Standardized nuclear spin data are presented in tabular form for the stable (and some unstable) isotopes of all elements with nonzero quantum numbers. The information given includes quantum numbers, isotopic abundances, magnetic moments, magnetogyric ratios, receptivities, and, where appropriate, quadrupole moments and linewidth factors.


> Download full text of the Provisional Recommendations (pdf file - 231 KB)

Comments by 31 August 2001
To Prof. Robin K. Harris
Department of Chemistry
University of Durham
South Road,
Durham DH1 3LE, United Kingdom

Tel.: +44 191-374-3121
Fax: +44 191-386-1127
E-mail: [email protected]

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