Hi& resolution 13C and l5 N NMR spectra fiave been obtained for powdered C&CN. The presence of resolved dip&r structure in the ' 3 C spectra permits the cancIusion that the symmetry axis of the \* 3C shielding tensor lies
13C chemical shielding anisotropy in the solid phases of CH313CN
✍ Scribed by Jelena Šepa; R.J. Gorte; B.H. Suits; David White
- Publisher
- Elsevier Science
- Year
- 1996
- Tongue
- English
- Weight
- 459 KB
- Volume
- 252
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
The principal elements of the axially symmetric nitrile ~3C chemical shift tensor, and the C-=N bond distance of solid CH3CN have been determined from both static and sample spinning NMR experiments at 78 and 140 K. The spectra show no significant differences between the a and /3 forms of the solid though a large temperature coefficient is observed for both the isotropic chemical shift, ~, and the ~4N nuclear electric quadrupole interactions as seen through the carbon-nitrogen dipole interaction.
📜 SIMILAR VOLUMES
Rcccivcd 14 Scptcmbcr 1970 Anisotropies 01 the 13C shielding constant @UC) for CIinI and Cll+!X arc obtained from 'k SMi1 studies of these molcculcs in the ncmatic solvents. The results arc compnrcd with the Lhcorctkal vnlues obtained by the molccuklr orhitnl cnlculxtions using thz current theory. T
The 13C chemical shielding anisotropies of benzene, toluene, he~~e~yl~a~ne and acetone molecules are calculated theoretically by a linear combination of gauge invariant atomic orbitals -molecular orbital theory using the MIND0 method.