Chem. Phys. Lett. 489, 35-38 (2010)


A theoretical study of the stationary structures of the methane surface with special emphasis on NMR properties

The seven stationary points of the methane hypersurface were first explored concerning geometries and energies to check previous data. On these geometries, absolute 1H and 13C NMR shieldings as well as1J(CH) and 2J(HH) coupling constants were calculated. The results show important variations in the NMR parameters depending on the stationary point considered. Relationships have been found between the 1H and13C shieldings and between these NMR parameters and the relative energy of the different species.