| Abstract
| - The standard molar enthalpies of sublimation of ferrocene, 1,1‘-dimethylferrocene, decamethylferrocene,ferrocenecarboxaldehyde and α-methylferrocenemethanol, and the enthalpy of vaporization of N,N-dimethyl(aminomethyl)ferrocene, at 298.15 K, were determined by Calvet-drop microcalorimetry and/or the Knudseneffusion method. The obtained values were used to assess and refine our previously developed force field formetallocenes. The modified force field was able to reproduce theandvalues of the test-setwith an accuracy better than 5 kJ·mol-1, except for decamethylferrocene, in which case the deviation betweenthe calculated and experimentalvalues was 16.1 kJ·mol-1. The origin of the larger error found in theprediction of the sublimation energetics of decamethylferrocene, and which was also observed in the estimationof structural properties (e.g., density and unit cell dimensions), is discussed. Finally, the crystal structures ofFe(η5-C5H4CH3)2 and Fe[(η5-(C5H5)(η5-C5H4CHO)] at 293 and 150 K, respectively, are reported.
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