Applied Crystallography

Biography

Biography: Christian BONHOMME

Abstract

This presentation will expose an overview and the latest methodological developments in NMR Crystallography. Such a concept appeared recently in the solid state NMR community following the pioneering work of Pickard and Mauri (Phys. Rev. B, 2001) and their implementation of the GIPAW method. Such a method allows the calculations of NMR parameters from first principles (at the DFT level) under periodic boundary conditions. Such calculations lead to full NMR tensorial parameters for all interactions (chemical shift, quadrupolar, J coupling, Knight shift) and for all nuclei described in the asymmetric unit of the crystal. GIAPW has been also extended to amorphous and disordered derivatives [1]. The complementarity of diffraction techniques (X-rays and neutrons) and solid state NMR will be presented in the frame of NMR Crystallography. The goal of this approach is to propose new perspectives for the refinement of structures. The following questions will be raised: are NMR parameters sufficient for a full description of a crystal structure? Are a limited number of chemical environment representative of glassy architecture? A large panel of examples will illustrate the NMR Crystallography concept: inorganic structures, organic/inorganic hybrids, disordered materials such as biocompatible glasses doped with various cations. Applications of GIPAW will be presented as well in the frame of EPR and other spectroscopies. [1] C. Bonhomme et al., Chemical Reviews, 112, 2012, 5733-5779.