J. Am. Chem. Soc., 130 (20), 6306–6307, 2008.

NMR Crystallography of Zeolites: Refinement of an NMR-Solved Crystal Structure Using ab Initio Calculations of 29Si Chemical Shift Tensors
Darren H. Brouwer

Abstract:
An NMR structure refinement method for the NMR crystallography of zeolites is presented and demonstrated to give an NMR-determined crystal structure for the zeolite Sigma-2 that is in very good agreement with the single-crystal X-ray diffraction structure. The Si coordinates of the zeolite framework were solved from 29Si double-quantum NMR data obtained at a low magnetic field strength (7.0 T) and the Si and O coordinates were subsequently refined using the principal components of 29Si chemical shift tensors experimentally measured at an ultrahigh-field (21.1 T) and calculated using ab initio quantum chemical methods.