Solid-state NMR determination of the zeolite ZSM-5/ortho-Xylene host-guest crystal structure

Solid-state NMR spectroscopy has been used to successfully determine the complete three-dimensional structure of the ortho-xylene-ZSM-5 zeolite complex, using complexes of three different specifically deuterated ortho-xylene molecules. The structures determined from these, at two different temperatures, using both cross polarization (CP) and CP drain experiments all agree. The ortho-xylene molecule is located at the channel intersection with one ring carbon-methyl carbon bond oriented along the straight channel while the other PF ring carbon-methyl carbon bond points toward the zigzag channel.