Abstract EN:

The characterization at the molecular scale of structural disorder is a crucial issue for modern chemistry. To that end, nuclear magnetic resonance (NMR) plays a crucial role for characterizing disordered solids, which are barely accessible through diffusion or diffraction methods. Through the improvement and the development of new multidimensional techniques, we have shown that correlations of isotropic interactions such as chemical shifts and scalar couplings between neighboring nuclei can be used to get deep insights into the origin and nature of the structural disorder. Our approach combines state-of-the-art high resolution NMR and calculations of NMR parameters at the functional density level of theory. Applications of the our methods to biopolymers, locally-ordered layered silicates, and to slightly disordered crystalline species have provided new insights into these systems, and opened new fields for the fine characterization of structural disorder at the molecular scale.