NMR crystallography of monovalent cations in inorganic matrixes: Li+ siting and the local structure of Li+ sites in ferrierites†
J. Dedecek,H. M. Thomas,S. R. Whittleton,V. Pashkova,J. Brus,L. Kobera,S. Sklenak
Chemical Communications Pub Date : 04/23/2015 00:00:00 , DOI:10.1039/C5CC01830G
Abstract

7Li–7Li correlation MAS NMR spectroscopy, interpreted using periodic DFT including molecular dynamics conformational sampling of Li+ sites, is employed to obtain the siting of Li+ at exchangeable positions of ferrierites and the local structure of these Li+ sites. The former is controlled by the Al siting in the zeolite framework.

Graphical abstract: NMR crystallography of monovalent cations in inorganic matrixes: Li+ siting and the local structure of Li+ sites in ferrierites