Abstract
The reorientational motion of the C5H5 ligands, evidenced in solid cis-and trans-[Fe2(η-C5H5)2(CO)4] by magic angle spinning n.m.r. spectroscopy, has been examined by means of atom–atom pairwise potential-energy calculations. The results are compared with the X-ray crystallographic indications of extensive librational motion of the ligands around their five-fold axes in both species. A thermal motion analysis has been carried out showing that the mean-square displacement parameters contain relevant information on the occurrence of dynamic processes in the solid state.
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