1H NMR signal broadening in spectra of alkane molecules adsorbed on MFI-type zeolites.

The anisotropic behavior of C1–C6 alkane molecules adsorbed in MFI zeolite was studied by 1H nuclear magnetic resonance (NMR) using single-pulse excitation, Carr–Purcell–Meiboom–Gill (CPMG) pulse sequence, Hahn echo (HE) pulse sequence, and magic-angle spinning. The molecular order parameter was obtained by both static 2H NMR spectroscopy and molecular simulations. This yields an order parameter in the range of 0.28–0.42 for linear alkanes in MFI zeolite, whereas the parameter equals zero for FAU zeolite with a cubic symmetry. Thus, in the case of a zeolite with a non-cubic symmetry like MFI, the mobility of the molecules in one crystallite cannot fully average the dipolar interaction. As a consequence, transverse nuclear magnetization as revealed in the echo attenuation notably deviates from a mono-exponential decay. This information is of particular relevance for the performance of pulsed field gradient (PFG) NMR diffusion experiments, since the occurrence of non-exponential magnetization attenuation could be taken as an indication of the existence of different molecules or of molecules in different states of mobility.