Quadrupole coupling in NMR

Knowing the quadrupole coupling in NMR (nuclear magnetic resonance) of a nucleus in solids allows us to determine the local symmetry of a crystallographic site.

With a featureless NMR lineshape, lineshape analysis is not suitable for determining the quadrupole coupling. Since the variation of the line intensity versus the RF (radio-frequency) pulse length depends on the quadrupole coupling, the one-dimensional nutation method, which records a series of spectra for increasing RF pulse length, allows us to extract the quadrupole coupling by fitting the experimental line intensities to the theoretical curve.

Java applets are provided for calculating the nutation NMR line intensity of half-integer quadrupole spins, excited by various RF pulse sequences, in order to determine the quadrupole coupling in a single crystal and powder by fitting a series of experimental line intensities with the Simplex procedure.

The applets have been written with SUN's JDK1.0.2, JDK1.1.8, and JDK1.3. The fastest execution of an applet is provided by:

  • Firefox,
  • Internet Explorer,
  • Google Chrome,
  • Opera.

Recent NMR books, encyclopedia, reviews, and theses

Cartesian and spherical tensors in NMR Hamiltonians,
Pascal P. Man
Concepts Magn. Reson. 42A, 197-244 (2013). Abstract

NMR crystallography NMR crystallography,
John A. Ripmeester and Roderick E. Wasylishen (Eds.)
CrystEngComm 15, 8589-8850 (2013).

Signal enhancement in solid-state NMR of quadrupolar nuclei,
Frédéric A. Perras, Jasmine Viger-Gravel, Kevin M. N. Burgess, and David L. Bryce
Solid State Nucl. Magn. Reson. 51-52, 1-15 (2013). Abstract

Hyperpolarization Methods in NMR Spectroscopy Hyperpolarization Methods in NMR Spectroscopy,
Lars T. Kuhn (Ed.)
Springer, Berlin (2013).

Modern NMR Methodology Modern NMR Methodology,
Henrike Heise and Stephen Matthews (Eds.)
Springer, Berlin (2013).

Novel Sampling Approaches in Higher Dimensional NMR Novel Sampling Approaches in Higher Dimensional NMR,
Martin Billeter and Vladislav Orekhov (Eds.)
Springer, Berlin (2012). Google book

NMR of Proteins and Small Biomolecules NMR of Proteins and Small Biomolecules,
Guang Zhu (Ed.)
Springer, Berlin (2012). Google book

Development of 43Ca solid state NMR spectroscopy as a probe of local structure in inorganic and molecular materials,
Danielle Laurencin and Mark E. Smith
Prog. Nucl. Magn. Reson. Spectrosc. 68, 1-40 (2013). Abstract

Solid-state NMR spectroscopy of quadrupolar nuclei in inorganic chemistry,
Thomas Bräuniger and Martin Jansen
Z. Anorg. Allg. Chem. 639, 857-879 (2013). Abstract

Solid State NMR Basic Principles & Practice Solid State NMR: Basic Principles and Practice,
David C. Apperley, Robin. K. Harris, and Paul Hodgkinson
Momentum Press, New York (2012).

Active and passive rotations with Euler angles in NMR,
Yannick Millot and Pascal P. Man
Concepts Magn. Reson. 40A, 215-252 (2012). Abstract

Solid State NMR Solid State NMR,
edited by Jerry C. C. Chan
Springer-Verlag, Berlin (2012).

Solid State Nuclear Magnetic Resonance: A Practical Introduction (Volume 1) Solid State Nuclear Magnetic Resonance: A Practical Introduction (Volume 1),
David E Axelson
CreateSpace (2012).

NMR of Quadrupolar Nuclei in Solid Materials NMR of Quadrupolar Nuclei in Solid Materials,
edited by Roderick E. Wasylishen, Sharon E. Ashbrook, and Stephen Wimperis
John Wiley & Sons Ltd, Chichester, UK (2012). Google book

Address: Pascal P. Man, Directeur de recherche,
UPMC Univ Paris 06 - Le Raphaël, CNRS, FR 2482,
Institut des matériaux de Paris-Centre,
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Phone: +33 1 44 27 38 27, E-mail: pm@pascal-man.com, Faculté de Chimie (UFR 926)
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