The C-13 chemical shielding, N-14 quadrupole and the dipolar tensors of the nitrile group in the hydrogen-bonded acetonitrile-H-ZSM-5 adsorption complex

The principal components and orientation of the principal axes of the C-13 chemical shielding, N-14 electric field gradient and CN dipolar tensors of the nitrile group of the 1:1 stoichiometric acetonitrile-H-ZSM-5 adsorption complex have been determined from C-13 NMR static and variable-angle slow spinning spectra. These results are compared with experimental NMR parameters of solid acetonitrile and ab initio calculations of a small cluster. The most significant differences are in the relative orientations of the principal axes of the three tensors, In the solid and molecule-cluster complex, these are near coincident, but not for the zeolite complex.