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Crystalline Molecular Standards for Low-Frequency Vibrational Spectroscopies
Journal of Infrared Millimeter and Terahertz Waves ( IF 2.9 ) Pub Date : 2020-07-03 , DOI: 10.1007/s10762-020-00725-y
Sara J. Dampf , Timothy M. Korter

The sub-200 cm−1 (sub-6 THz) vibrations of molecular crystals provide identifying features that are characteristic of each solid sample under study. These distinctive vibrational spectra have driven the development of new techniques and instrumentation in analytical spectroscopy. As terahertz time-domain spectroscopy and low-frequency Raman spectroscopy become increasingly prevalent in non-specialist laboratories, the need for a common set of spectral standards for use across these techniques becomes imperative. To meet this need, α-lactose monohydrate, biotin, and L-cystine are proposed here as molecular standards to evaluate instrument performance with both terahertz and Raman spectroscopies, as well serve as benchmarks for quantum mechanical simulations and analyses of these spectra. These substances all reveal a series of readily discernable peaks across the low-frequency region and also over a range of temperatures (295–50 K) making them even more useful. The often overlooked aspect of detailed spectral interpretation and assignment is directly addressed with rigorous solid-state density functional theory simulations of the three compounds based on a standard computational framework. By investigating these proposed molecular crystal standards with commonly available experimental and theoretical approaches, a set of realistic performance expectations can be achieved for both commercial instrumentation and software being used in low-frequency vibrational spectroscopy.



中文翻译:

低频振动光谱的结晶分子标准品

小于200厘米-1分子晶体的(低于6 THz)振动提供了识别特征,这些特征是每个正在研究的固体样品的特征。这些独特的振动光谱推动了分析光谱学中新技术和仪器的发展。随着太赫兹时域光谱法和低频拉曼光谱法在非专业实验室中越来越普遍,迫切需要在这些技术中使用一套通用的光谱标准。为了满足这一需求,在此提出α-乳糖一水合物,生物素和L-胱氨酸作为分子标准品,以太赫兹和拉曼光谱法评估仪器性能,并作为量子力学模拟和这些光谱分析的基准。这些物质都在低频区域以及在一定温度范围(295–50 K)上都显示出一系列易于辨别的峰,从而使它们更加有用。详细的光谱解释和分配中经常被忽略的方面可以通过基于标准计算框架的三种化合物的严格固态密度泛函理论模拟直接解决。通过使用通常可用的实验和理论方法研究这些建议的分子晶体标准,可以为商业仪器和低频振动光谱学中使用的软件实现一系列现实的性能预期。详细的光谱解释和分配中经常被忽略的方面可以通过基于标准计算框架的三种化合物的严格固态密度泛函理论模拟直接解决。通过使用通常可用的实验和理论方法研究这些建议的分子晶体标准,可以为商业仪器和低频振动光谱学中使用的软件实现一系列现实的性能预期。详细的光谱解释和分配中经常被忽略的方面可以通过基于标准计算框架的三种化合物的严格固态密度泛函理论模拟直接解决。通过使用通常可用的实验和理论方法研究这些建议的分子晶体标准,可以为商业仪器和低频振动光谱学中使用的软件实现一系列现实的性能预期。

更新日期:2020-07-03
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