Dielectric relaxation and molecular dynamics of monoacetylferrocene in a non-polar solvent

E. Jakusek, P. Freundlich, H.A. Kołodziej, S. Sorriso ∗
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引用次数: 1

Abstract

A complete molecular dynamic study of monoacetylferrocene has been carried out in p-xylene using dielectric relaxation measurements in the frequency range of 700 MHz-38 GHz at temperatures of 293, 303, 313, and 323 K and at concentrations that vary from 0 to 3% by weight. Under these conditions no intermolecular association or interaction of any type was observed between the solute molecules. As was expected, the compound absorbed in the GHz-region, there being just one very sharp band. At the present stage of our inquiry, this may be assigned to rotation around the molecular axis perpendicular to the two cyclopentadienyl rings or to the molecular reorientation. Treatment of the real and imaginary parts of the complex dielectric permittivity obtained at a concentrarion of 3% (weight fraction) clearly confirmed that the behaviour is very similar to that predicted by the Debye theory. The following macroscopic dielectric relaxation times were calculated: T/K, τ/ps; 293, 26.15; 303, 22.88; 313, 20.66; 323, 18.31. Analysis of these data by means of an Eyring diagram gave the following values for the parameters of the activation of the dielectric relaxation process: ΔH*=1.63±0.3 kcal.mol−1 and ΔS*=−4.86 e.u.

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非极性溶剂中单乙酰二茂铁的介电弛豫和分子动力学
在温度为293、303、313和323 K,浓度为0 - 3%重量的条件下,在700 MHz-38 GHz频率范围内,对二甲苯中单乙酰二茂铁进行了完整的分子动力学研究。在这些条件下,溶质分子之间没有观察到任何类型的分子间结合或相互作用。正如预期的那样,化合物在ghz区域吸收,只有一个非常尖锐的波段。在我们目前的研究阶段,这可能归因于垂直于两个环戊二烯环的分子轴的旋转或分子的重定向。处理在浓度为3%(重量分数)时得到的复介电常数的实部和虚部,清楚地证实了其行为与德拜理论所预测的非常相似。计算了宏观介质弛豫时间:T/K, τ/ps;293年,26.15;303年,22.88;313年,20.66;323年,18.31。用Eyring图对这些数据进行分析,得到介质弛豫过程的活化参数如下:ΔH*=1.63±0.3 kcal.mol−1,ΔS*=−4.86 e.u。
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