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 JDK1.1.8 applets are launched with Java Web Start, which is included in the Java Runtime Environment (JRE) since release of Java 5.0. This means that when you install Java, you get Java Web Start installed automatically.

Recent NMR books, encyclopedia, reviews, and theses

Paramagnetic NMR in solution and the solid state,
Andrew J. Pell, Guido Pintacuda, and Clare P. Grey
Prog. Nucl. Magn. Reson. Spectrosc. 111, 1-127 (2019). Open Access Article

Quadrupole Effects in Solid-state NMR, Basic principles and experimental techniques for nuclei with half-integer spins (2013-2019),
Dieter Freude and Jürgen Haase PDF

Experimental Approaches of NMR Spectroscopy Experimental Approaches of NMR Spectroscopy, Methodology and Application to Life Science and Materials Science
The Nuclear Magnetic Resonance Society of Japan (Ed.)
Springer, Singapore (2018). Springer

Solid State NMR: Principles, Methods and Applications Solid State NMR: Principles, Methods and Applications,
Klaus Muller and Marco Geppi
Wiley (2018).

Dynamic nuclear polarization for sensitivity enhancement in modern solid-state NMR,
Aany Sofia Lilly Thankamony, Johannes J. Wittmann, Monu Kaushik, and Björn Corzilius
Prog. Nucl. Magn. Reson. Spectrosc. 102-103, 120-195 (2017). Open Access Article

Wigner active and passive rotation matrices applied to NMR tensor,
Pascal P. Man
Concepts Magn. Reson. 45A, 1-64 (2016). Free access

Analytic theory of multiple-quantum NMR of quadrupolar nuclei,
G. Vinay and R. Ramachandran
Annu. Rep. Nucl. Magn. Reson. Spectrosc. 89, 123-184 (2016). Abstract

Solid-state NMR studies of lithium ion dynamics across materials classes,
C. Vinod Chandran and Paul Heitjans
Annu. Rep. Nucl. Magn. Reson. Spectrosc. 89, 1-102 (2016). Abstract

Reviewing 47/49Ti solid-state NMR spectroscopy: from alloys and simple compounds to catalysts and porous materials,
Bryan E. G. Lucier and Yining Huang
Annu. Rep. Nucl. Magn. Reson. Spectrosc. 88, 1-78 (2016). Abstract

Advances in 27Al MAS NMR studies of geopolymers,
Jiri Brus, Sabina Abbrent, Libor Kobera, Martina Urbanova, and Pavel Cuba
Annu. Rep. Nucl. Magn. Reson. Spectrosc. 88, 79-147 (2016). Abstract

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).

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

Tensor Calculus for Physics Tensor Calculus for Physics,
Dwight E. Neuenschwander
Johns Hopkins University Press, Baltimore (2015).

Tensors for Physics Tensors for Physics,
Siegfried Hess
Springer, Cham (2015).

Nuclear magnetic resonance spectroscopy of glasses,
Scott Kroeker
in Modern Glass Characterization,
Mario Affatigato (Ed),
The American Ceramic Society and Wiley, Hoboken, pages 315-344 (2015).

Advanced dipolar solid state NMR spectroscopy of glasses,
Hellmut Eckert
in Modern Glass Characterization,
Mario Affatigato (Ed),
The American Ceramic Society and Wiley, Hoboken, pages 345-390 (2015).

A Primer of NMR Theory with Calculations in Mathematica A Primer of NMR Theory with Calculations in Mathematica,
Alan J. Benesi
Wiley, Hoboken (2015).

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

Pascal P. Man, former Directeur de recherche au CNRS

E-mail: pm@pascal-man.com

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