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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Direct test of the equivalency of dynamic IR and dynamic Raman spectroscopies as techniques for observing ultrafast molecular dynamics
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Direct test of the equivalency of dynamic IR and dynamic Raman spectroscopies as techniques for observing ultrafast molecular dynamics

机译：直接测试动态红外和动态拉曼光谱学作为观察超快分子动力学的技术的等效性

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摘要

We report the temperature-dependent infrared (IR) and Raman spectra of Fe(CO)_3(η~4-norbornadiene). This molecule undergoes carbonyl ligand site exchange on the vibrational time scale, and the effect of this exchange is observable as coalescence of the carbonyl bands in both the IR and Raman spectra. We outline a theory that we used to account for these effects and report simulations of the experimental spectra. We used these simulations to extract the carbonyl ligand exchange rates at various temperatures from the IR and Raman data. This data was used to calculate the activation energy for carbonyl exchange, yielding activation energies of 1.2 ± 0.2 and 1.4 ± 0.1 kcal/mol from the IR and Raman data, respectively. These activation energies are statistically identical and are consistent with previously reported values. This constitutes the first direct comparison between dynamic IR and Raman spectroscopies, and we find them to give identical results.
机译：我们报道了Fe（CO）_3（η〜4-降冰片二烯）的红外光谱和拉曼光谱。该分子在振动时间尺度上经历羰基配体位点交换，并且这种交换的效果可观察到，因为IR和拉曼光谱中羰基带的聚结。我们概述了用来解释这些影响的理论，并报告了实验光谱的模拟。我们使用这些模拟从IR和拉曼数据中提取了不同温度下的羰基配体交换速率。该数据被用于计算羰基交换的活化能，从IR和拉曼数据分别得到1.2±0.2和1.4±0.1kcal / mol的活化能。这些活化能在统计上是相同的，并且与先前报道的值一致。这是动态红外光谱和拉曼光谱学之间的首次直接比较，我们发现它们给出了相同的结果。

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