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

作者：Alkorta Ibon^*; Elguero Jose

来源：Chemical Physics Letters, 2010, 489(1-3): 35-38.

DOI：10.1016/j.cplett.2010.02.051

The seven stationary points of the methane hypersurface were first explored concerning geometries and energies to check previous data. On these geometries, absolute H-1 and C-13 NMR shieldings as well as (1)J(CH) and (2)J(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 H-1 and C-13 shieldings and between these NMR parameters and the relative energy of the different species.

• 出版日期2010-4-1