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Understanding the Metastability of Theophylline FIII by Means of Low-Frequency Vibrational Spectroscopy
Molecular Pharmaceutics ( IF 4.5 ) Pub Date : 2021-08-24 , DOI: 10.1021/acs.molpharmaceut.1c00476 Eduardo Maia Paiva 1 , Qi Li 2 , Adam J Zaczek 2 , Claudete F Pereira 3 , Jarbas José Rodrigues Rohwedder 1 , J Axel Zeitler 2
Molecular Pharmaceutics ( IF 4.5 ) Pub Date : 2021-08-24 , DOI: 10.1021/acs.molpharmaceut.1c00476 Eduardo Maia Paiva 1 , Qi Li 2 , Adam J Zaczek 2 , Claudete F Pereira 3 , Jarbas José Rodrigues Rohwedder 1 , J Axel Zeitler 2
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While theophylline has been extensively studied with multiple polymorphs discovered, there is still currently no conclusive structure for the metastable theophylline form III. In this present work, by combining more widely used techniques such as X-ray diffraction and thermogravimetric analysis with more emerging techniques like low-frequency Raman and terahertz time-domain spectroscopy, to analyze the structure and dynamics of a crystalline system, it was possible to provide further evidence that the form III structure has a theophylline monohydrate structure with the water molecules removed. Solid-state density functional theory simulations were paramount in proving that this proposed structure is correct and explain how vibrational modes within the crystal structures feature and govern polymorphic transitions and the metastable form III. Through the insight provided by both simulated and experimental results, it was possible to decisively conclude the elusive crystal structure of theophylline form III. It was also shown that the correct space group for theophylline monohydrate is not P21/n but, in fact, Pc.
中文翻译：
用低频振动光谱法了解茶碱 FIII 的亚稳态
虽然已对茶碱进行了广泛研究，并发现了多种多晶型物，但目前仍没有确定的亚稳态茶碱晶型 III 的结构。在目前的工作中，通过将更广泛使用的技术（如 X 射线衍射和热重分析）与更多新兴技术（如低频拉曼和太赫兹时域光谱）相结合，分析晶体系统的结构和动力学，有可能提供进一步的证据，证明形式 III 结构具有去除了水分子的茶碱一水合物结构。固态密度泛函理论模拟对于证明这种提出的结构是正确的并解释晶体结构内的振动模式如何表征和控制多晶型跃迁和亚稳态形式 III 至关重要。通过模拟和实验结果所提供的洞察力，可以决定性地得出茶碱晶型 III 难以捉摸的晶体结构。还表明，茶碱一水合物的正确空间群不是P 21/ n但实际上是Pc。
更新日期：2021-09-06
中文翻译：
用低频振动光谱法了解茶碱 FIII 的亚稳态
虽然已对茶碱进行了广泛研究，并发现了多种多晶型物，但目前仍没有确定的亚稳态茶碱晶型 III 的结构。在目前的工作中，通过将更广泛使用的技术（如 X 射线衍射和热重分析）与更多新兴技术（如低频拉曼和太赫兹时域光谱）相结合，分析晶体系统的结构和动力学，有可能提供进一步的证据，证明形式 III 结构具有去除了水分子的茶碱一水合物结构。固态密度泛函理论模拟对于证明这种提出的结构是正确的并解释晶体结构内的振动模式如何表征和控制多晶型跃迁和亚稳态形式 III 至关重要。通过模拟和实验结果所提供的洞察力，可以决定性地得出茶碱晶型 III 难以捉摸的晶体结构。还表明，茶碱一水合物的正确空间群不是P 21/ n但实际上是Pc。
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