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Investigation of the temperature dependence of THz spectra of amino acids based on THz spectroscopy and density functional theory

机译:基于太赫兹光谱和密度泛函理论研究氨基酸太赫兹光谱的温度依赖性

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In this paper, we employed a temperature-tuned terahertz time domain spectroscopy (THz-TDS) to measure THz spectroscopic features of four amino acids, i.e., L-alanine, L-asparagine, L-cysteine and L-tyrosine in the temperature range of 4.5-300K. The THz spectra of four amino acids were found to be sensitive to temperature change. All of the amino acids have blue-shift phenomenon with about 0.10 THz during the temperature cooling process, and a common new absorption peak at 0.20 THz appears with temperature below 100 K for the L-asparagine and L-cysteine. The measured transmission spectra were compared with the results simulated by density function theory (DFT) using hybrid functional B3LYP with basis set of 6-31 G (d). We calculate the transmission features for the L-alanine and L-cysteine at different temperatures. The calculated results display the blue shift trend with decreasing temperature.
机译:本文采用温度调谐太赫兹时域光谱(THz-TDS)来测量温度范围内L-丙氨酸,L-天冬酰胺,L-半胱氨酸和L-酪氨酸四种氨基酸的THz光谱特征4.5-300K。发现四种氨基酸的太赫兹光谱对温度变化敏感。在温度冷却过程中,所有氨基酸均具有约0.10 THz的蓝移现象,当温度低于100 K时,L-天冬酰胺和L-半胱氨酸在0.20 THz处出现一个共同的新吸收峰。使用基函数为6-31 G的混合功能B3LYP将测得的透射光谱与密度函数理论(DFT)模拟的结果进行比较。我们计算了不同温度下L-丙氨酸和L-半胱氨酸的传播特征。计算结果显示温度降低时蓝移趋势。

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