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,
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  • Opera.

Recent NMR books, encyclopedia, reviews, and theses

The use of 27Al NMR to study aluminum compounds: a survey of the last 25 years,
Charlotte Martineau, Francis Taulelle, and Mohamed Haouas
PATAI’s Chemistry of Functional Groups, John Wiley & Sons (2016). PDF

Recent advances in 14N solid-state NMR,
Eddy Dib, Tzonka Mineva, and Bruno Alonso
Annu. Rep. Nucl. Magn. Reson. Spectrosc. 87, 175-235 (2016). Abstract

Solid-state NMR applications in the structural elucidation of small molecules,
Mariana Sardo, João Rocha, and Luís Mafra
in Structure Elucidation in Organic Chemistry: The Search for the Right Tools,
María-Magdalena Cid and Jorge Bravo (Eds),
Wiley-VCH, Weinheim, pages 173-239 (2015). BookSC

Distance measurements to metal ions and other quadrupolar spins by magic angle spinning solid state NMR,
Amir Goldbourt
Isr. J. Chem. 54, 125-135 (2014). Abstract

Recent advances in solid-state 67Zn NMR studies: from nanoparticles to biological systems,
Yining Huang and Andre Sutrisno
Annu. Rep. Nucl. Magn. Reson. Spectrosc. 81, 1-46 (2014). Abstract

Cours de DEA sur les symétries,
Franck Laloë (PDF)

The Feynman Lectures on Physics

Quadrupole Effects in Solid-state NMR, Basic Principles and Experimental Techniques for Nuclei with Half-integer Spins,
Dieter Freude and Jürgen Haase PDF

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

NUCLEAR MAGNETIC RESONANCE STUDIES OF INTERFACIAL PHENOMENA Nuclear Magnetic Resonance Studies of Interfacial Phenomena,
Vladimir M. Gun'ko and Vladimir V. Turov
CRC Press, Boca Raton (2013).

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

Recent advances in solid-state 25Mg NMR spectroscopy,
Jair C. C. Freitas and Mark E. Smith
Annu. Rep. Nucl. Magn. Reson. Spectrosc. 75, 25-114 (2012). Abstract

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

Address: Pascal P. Man, Directeur de recherche,
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