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 Pure Appl. Chem., Vol. 69, No. 12, pp. 2489-2495, 1997.

PHYSICAL CHEMISTRY DIVISION

COMMISSION ON MOLECULAR STRUCTURE AND SPECTROSCOPY

Parameters and Symbols for Use in Nuclear Magnetic Resonance

(IUPAC Recommendations 1997)

a

Nuclear spin wavefunction (eigenfunction of ) for the mI = +½ state of a spin -½ nucleus

aE The Ernst angle (for optimum sensitivity)
b

Nuclear spin wavefunction (eigenfunction of ) for the mI = _ ½ of a spin -½ nucleus

gX Magnetogyric ratio of nucleus X
dX Chemical shift (for the resonance) of nucleus of element X (positive when the sample resonates to high frequency of the reference). Usually in ppm (footnote 3). Further information regarding solvent, references, or nucleus of interest may be given by superscripts or subscripts or in parentheses.
Dn Population difference between nuclear states (Dn0 at Boltzmann equilibrium)
Dd Change or difference in d
Dn½ Full width in frequency units of a resonance line at half-height
Ds Anisotropy in s [ Ds = sZZ _ ½ ( sXX + sYY ) ] (footnote 4). (see also z )
Dc (i) Susceptibility anisotropy ;
(ii) difference in electronegativities
e0 Permittivity of a vacuum
z Anisotropy in shielding (footnote 4), expressed as sZZ _ siso. (see also Ds )
h (i) Nuclear Overhauser enhancement (so that the nuclear Overhauser effect is 1 + h ); (ii) tensor asymmetry factor (e.g. in s ); (iii) viscosity
k Skew of a tensor. (see also footnote 7)
q Angle, especially for that between a given vector and B0
m (i) Magnetic dipole moment (component mz along B0);
(ii) electric dipole moment
m0 Permeability of a vacuum
mB Bohr magneton
mN Nuclear magneton
nj Larmor precession frequency of nucleus j (usually given in MHz)
n0 (i) Spectrometer operating frequency;
(ii) Larmor precession frequency (general, or of bare nucleus)
n1 Frequency of 'observing' RF magnetic field B1 (to be distinguished from its strength, gB1, for which the symbol W1 is recommended)
n 2 Frequency of 'irradiating' RF magnetic field B2 (to be distinguished from its strength, gB2, for which the symbol W2 is recommended)
XX Resonance frequency for the nucleus of element X in a magnetic field such that the protons in tetramethylsilane (TMS) resonate at exactly 100 MHz
r Density matrix
Density operator
rij Element of matrix representation of
s Shielding tensor (footnotes 5 and 6)
sj (Isotropic) shielding constant of nucleus j. Usually given in ppm. Subscripts may alternatively indicate contributions to s
Components of shielding tensor s parallel and perpendicular to the symmetry axis (axially-symmetric case) (footnote 5)
Reduced density operator
t (i) Time between RF pulses (general symbol);
(ii) lifetime in dynamic NMR usage
tc Correlation time for molecular-level motion, especially for isotropic molecular tumbling
td Dwell time
tnull Recovery time sufficing to give zero signal after a 180o pulse
tp Pulse duration
tsc Correlation time for relaxation by the scalar mechanism
tsr Correlation time for spin-rotation relaxation
Correlation times for molecular tumbling parallel and perpendicular to the symmetry axis (axially-symmetric case)
c (i) Magnetic susceptibility (footnote 7); (ii) nuclear quadrupole coupling constant (c = e2qZZQ/h)
wj, w0, w1, w2 As for nj, n0, n1, n2 but for angular frequencies
W Span of a tensor
W1, W2 Nutation angular frequencies, i.e. RF magnetic fields expressed in angular frequency units, for a nucleus of magnetogyric ratio g (W1 = _g B1, W2 = _g B2)

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