PHYSICAL CHEMISTRY DIVISION
COMMISSION ON MOLECULAR STRUCTURE AND SPECTROSCOPY
NMR nomenclature. Nuclear spin properties and conventions for chemical
shifts (IUPAC Recommendations 2001)
Robin K. Harris1,**,
Edwin D. Becker2, Sonia M. Cabral de Menezes3,
Robin Goodfellow4, and Pierre Granger5
1Department of Chemistry, University of Durham, South
Road, Durham, DH1 3LE, UK; 2National Institutes of Health, Bethesda,
Maryland 20892-0520, USA; 3PETROBRAS/CENPES/QUÍMICA, Ilha do
Fundão, Quadra 7, Cidade Universitária, 21949-900, Rio
de Janeiro, R.J., Brazil; 4School of Chemistry, University of Bristol,
Cantock's Close, Bristol, BS8 1TS, UK; 5Institut de Chimie, Université
Louis Pasteur de Strasbourg, 1 rue Blaise Pascal, 67008 Strasbourg,
CEDEX, France
Abstract: A unified scale is recommended for reporting the NMR
chemical shifts of all nuclei relative to the 1H resonance of
tetramethylsilane (TMS). The unified scale is designed to provide a
precise ratio, X, of the resonance
frequency of a given nuclide to that of the primary reference, the 1H
resonance of TMS in dilute solution (volume fraction,
j < 1%) in chloroform. Referencing procedures are discussed,
including matters of practical application of the unified scale. Special
attention is paid to recommended reference samples, and values of X
for secondary references on the unified scale are listed, many of which
are the results of new measurements.
Some earlier recommendations relating to the reporting of chemical
shifts are endorsed. The chemical shift, d,
is redefined to avoid previous ambiguities but to leave practical usage
unchanged. Relations between the unified scale and recently published
recommendations for referencing in aqueous solutions (for specific use
in biochemical work) are discussed, 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 also 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 and receptivities,
together with quadrupole moments and line-width factors where appropriate.
** Corresponding author.
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