¹³C cross‐polarization/magic angle spinning and ²H NMR studies of the structure and dynamics of the (deoxycholic acid)₂–ferrocene inclusion compound

Abstract

Abstract The channel‐type inclusion complex, (deoxycholic acid) 2 –ferrocene [(DCA) 2 –;ferrocene], was studied by 13 C cross‐polarization/magic angle spinning NMR spectroscopy. The spectra indicate that two different DCA molecules are present in the crystalline structure. Relaxation data indicate a relatively restricted degree of reorientational freedom of the included ferrocene molecules. 2 H NMR spectra of the inclusion complex with perdeuterated ferrocene reveal rapid, anisotropic librations of the principal axes of the ferrocene molecules about their mean positions, varying from < ca. ± 1° at 160 K to ca. ± 28° at 350 K. The anisotropic, librational nature of this molecular reorientation may be rationalized in terms of the packing features of the sheet‐like nature of the structures of such deoxycholic acid compounds.