Abstract
The molecular structure of ferrocene in toluene solution is examined for the first time, using neutron scattering with hydrogen isotope substitution on the ferrocene hydrogen atoms. The results are interpreted via a computer-simulated model of ferrocene and toluene molecules at the same concentration and density as the experiment. It is found that the solvation shell of ferrocene is highly anisotropic, with concentrations of toluene in the axial and equatorial regions around the ferrocene molecule. In addition these toluene molecules show a strong orientational correlation with their position in the solvation shell of ferrocene. The ferrocene molecule itself can be slightly bent at times (up to about 30° although most molecules are much straighter than this) along the axis joining the centroids of the two cyclopentadienyl rings. There is a weak torsional correlation between the two rings on the ferrocene molecule at the temperature of the present experiment, which is 313 K.
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