PNNL

Abstract

The crystal structure, quadropole coupling parameters, and the orientation of the electric field gradient tensors for each site of zinc formate hydrate have been determined. There are two district sites in the asymmetric unit; one containing four in plane waters with two bridging formats, the other containing six bridging formates. The solid state NMR lineshapes have been assigned to their respective sites using isotopic labeling and cross polarization methods. The hydrated site corresponds to the lineshape having a quadrupole coupling constant (Cq) of 9.6 MHzx and the anhydrous site has a Cq of 6.2 MHz. The absence of chemical shielding contributions to the observed lineshapes have been verified with a high field solid state NMR experiment performed at 18.8 T.