title: NMR crystallography of zeolites: refinement of an NMR-solved crystal structure using ab initio calculations of 29Si chemical shift tensors.
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.
authors.affiliation: Steacie Institute for Molecular Sciences, National Research Council, 100 Sussex Drive, Ottawa ON, K1A 0R6, Canada. darren.brouwer@nrc-cnrc.gc.ca
authors.forename: Darren H
authors.initials: DH
authors.lastname: Brouwer