NMR crystallography

NMR for structure determination of powders

Polymorphism – i.e. the ability of a chemical compound to crystallize in different forms – is a phenomenon ubiquitous in organic solids, but still poorly understood. Because different polymorphs of the same chemical compound have radically different physicochemical properties, polymorphism can have enormous economic and practical consequences for many industrial applications (e.g. in pharmacy). One of the major experimental challenges consists in finding structure-property relashionships. However, accessing the atomic-level structure of polymorphs is complicated when crystallites are small (sub μm), as it happens for powdered samples.

To meet these challenges, our team works on the development of new experimental approaches in NMR crystallography, which, combined with computational methods, gives access to the atomic-level structure of powdered organic solids. Specifically, we develop new experimental tools based on solid-state NMR coupled with Dynamic Nuclear Polarization (DNP), which  increases the NMR sensitivity of several orders of magnitude.

This project is supported by:

  • ERC (STRUCTURE project, PI: Giulia Mollica)
  • ANR (SHARP project, PI: Pierre Thureau)
  • CNRS (International Emerging Actions, PI: Pierre Thureau).

Associated members


Prof. Jonathan R. Yates, University of OxfordComputation of NMR parameters

Associated publications

A Karplus equation for the conformational analysis of organic molecular crystals
P. Thureau, I. Carvin, F. Ziarelli, S. Viel, G. Mollica*
Angewandte Chemie International Edition, 58 16047-16051 (2019) 

Reducing the computational cost of NMR crystallography of organic powders at natural isotopic abundance with the help of 13C-13C dipolar couplings
P. Thureau, S. Sturniolo, M. Zilka, F. Ziarelli, S. Viel, J. R. Yates, G. Mollica*
Magnetic Resonance in Chemistry, 57 256-264 (2019) 

Quantitative Structural Constraints for Organic Powders at Natural Isotopic Abundance Using Dynamic Nuclear Polarization Solid-State NMR Spectroscopy
G. Mollica, M. Dekhil, F. Ziarelli, P. Thureau, S. Viel
Angewandte Chemie-International Edition, 54 6028-6031 (2015) 

Probing crystal packing of uniformly 13C-enriched powder samples using homonuclear dipolar coupling measurements
G. Mollica, M. Dekhil, F. Ziarelli, P. Thureau, S. Viel
Solid State Nuclear Magnetic Resonance, 65 114-21 (2015)