DOI:10.1016/j.cplett.2010.02.051

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.