A first-principles description of proton-driven spin diffusion

Jean-Nicolas Dumez (1) , Meghan E. E. Halse (1) , Mark C. Butlerz (1) , Lyndon Emsley (1)

1 ISA - Centre de RMN à très hauts champs

Herein we design a reduced Liouville space for the simulation of proton-driven spin diffusion. Using this approach, the experimentally observed carbon-13 polarisation transfer in a powder sample undergoing magic-angle spinning is quantitatively described, directly from crystal geometry and without any adjustable parameters.

Mots clés: STATE NMR-SPECTROSCOPY; SOLID-STATE; SIMULATION; DYNAMICS; SYSTEMS; PROTEIN; SPACE

Domaines: Chimie analytique; Chimie théorique et/ou physique

Jean-Nicolas Dumez, Meghan E. E. Halse, Mark C. Butlerz, Lyndon Emsley. A first-principles description of proton-driven spin diffusion. Physical Chemistry Chemical Physics, 2012, 14 (1), pp.86-89. ⟨10.1039/c1cp22662b⟩. ⟨hal-00695788⟩