NMR spectroscopy

NMR Spectroscopy

NMR spectroscopy is the method of choice for the structure elucidation in solution of novel organic materials. Molecules in solution can be analysed with respect to their 1H, 13C and 45Sc chemical shifts.
The number as well as the internal connectivity of carbon and hydrogen atoms give rise to the 3 dimensional structure of the molecule. In the case of fullerenes a clear decision about cage isomerism as well as symmetry is possible. The state and structure of exohedral attached functional groups is available. The isomerism and dynamics of the endohedral nitride cluster fullerenes is assigned by 13C and 45Sc chemical shift. The number of signals as well as the location in the spectrum allows conclusions about the symmetry, the endohedral state and steric hindrance in these molecules.

The rotational and diffusional mobility of large molecules such as fullerenes in solution can be studied by their relaxation rates in dependence of the temperature and the solvent.

inversion recovery experiment of C60 to analyse the relaxation rates	Analysis of rotation and diffusion of C60 molecule in solution via the contributions to the relaxation
C84 isomeres	Sc - Lu @ C80 comparison