Experimental and Molecular Dynamics Simulation Study of the Sublimation and Vaporization Energetics of Iron Metalocenes. Crystal Structures of Fe(5-C5H4CH3)
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- 作者：Clá ; udio M. Lousada ; Susana S. Pinto ; José ; N. Canongia Lopes ; M. Fá ; tima Minas da Piedade ; Hermí ; nio P. Diogo ; Manuel E. Minas da Piedade
- 刊名：Journal of Physical Chemistry A
- 出版年：2008
- 出版时间：April 3, 2008
- 年：2008
- 卷：112
- 期：13
- 页码：2977 - 2987
- 全文大小：307K
- 年卷期：v.112,no.13(April 3, 2008)
- ISSN：1520-5215
文摘
The standard molar enthalpies of sublimation of ferrocene, 1,1'-dimethylferrocene, decamethylferrocene,ferrocenecarboxaldehyde and 
pha.gif" BORDER=0>-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 the 
pcafh/112/i13/eqn/jp7107818e10001.gif"> and pcafh/112/i13/eqn/jp7107818e10002.gif"> values of the test-setwith an accuracy better than 5 kJ·mol-1, except for decamethylferrocene, in which case the deviation betweenthe calculated and experimental pcafh/112/i13/eqn/jp7107818e10003.gif"> values 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(
5-C5H4CH3)2 and Fe[(5-(C5H5)(5-C5H4CHO)] at 293 and 150 K, respectively, are reported.
pha.gif" BORDER=0>-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 the 5-C5H4CH3)2 and Fe[(5-(C5H5)(5-C5H4CHO)] at 293 and 150 K, respectively, are reported.