The 13C chemical shielding, 14N quadropole and the dipolar tensors of the nitrile group in the hydrogen-bonded acetonitrile-H-ZSM-5 adsorption complex
✍ Scribed by Jelena Šepa; R.J. Gorte; David White; E. Kassab; M. Allavena
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 577 KB
- Volume
- 262
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The principal components and orientation of the principal axes of the ~3C chemical shielding, 14N 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 ~3C 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.