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13 C cross‐polarization/magic angle spinning and 2 H NMR studies of the structure and dynamics of the (deoxycholic acid) 2 –ferrocene inclusion compound
Author(s) -
Heyes Stephen J.,
Dobson Christopher M.
Publication year - 1990
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.1260281309
Subject(s) - chemistry , ferrocene , deoxycholic acid , magic angle spinning , crystallography , molecule , nmr spectra database , nuclear magnetic resonance spectroscopy , carbon 13 nmr , anisotropy , stereochemistry , spectral line , organic chemistry , electrochemistry , biochemistry , bile acid , physics , electrode , quantum mechanics , astronomy
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.