基于太赫兹光谱和DFT模拟的异烟肼和原儿茶酸的共晶形成

2020 45th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz) Pub Date : 2020-11-08 DOI:10.1109/IRMMW-THz46771.2020.9370521

Yanhua Bo, Ziming Zhang, Jiyuan Fang, Yong Du, Zhi Hong

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摘要

用太赫兹光谱技术对异烟肼和原儿茶酸在缓慢溶剂蒸发条件下的共晶进行了表征。我们用DFT计算了共晶的太赫兹吸收光谱，结果与实验结果一致。并确定了异烟肼与原儿茶酸共晶的振动模式。

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Cocrystal Formation between Isoniazid and Protocatechuic Acid Based on Terahertz Spectroscopy and DFT Simulation

The cocrystal of isoniazid and protocatechuic acid under slow solvent evaporation condition has been characterized by terahertz spectroscopic technique. We used DFT to calculate the THz absorption spectrum of the cocrystal, which is consistent with the experimental results. And vibrational modes of the cocrystal between isoniazid and protocatechuic acid were assigned.

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2020 45th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz)

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