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首页> 外文期刊>Crystal growth & design >Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations
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Revisiting the Thermodynamic Stability of Indomethacin Polymorphs with Low-Frequency Vibrational Spectroscopy and Quantum Mechanical Simulations

机译：重新探测低频振动光谱和量子力学模拟的吲哚美辛多晶型物的热力学稳定性

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摘要

The two major polymorphs of the active pharmaceutical ingredient indomethacin were studied using a combination of experimental low-frequency vibrational spectroscopies, theoretical solid-state density functional theory, and ab initio molecular dynamics calculations. The results enable a complete spectral assignment of the low-frequency IR and Raman spectra, and yield new insight into the energetic and dynamical factors present within the solids to be understood. Ultimately, these results are used to rationalize the thermodynamic properties of the two crystals, which result in a contradiction to the long-held belief that the gamma-form is the more stable polymorph at ambient conditions due to its predominant abundance. Overall, the study highlights the combined role that molecular conformation, bulk packing arrangement, and intermolecular forces have on the ultimate properties of pharmaceutical crystals, and the need for detailed analyses into all of these effects in order to predict the properties of materials.
机译：使用实验性低频振动光谱，理论固态密度函数理论和AB Initio分子动力学计算的组合研究了活性药物成分吲哚美辛的两种主要多态。结果可以实现低频IR和拉曼光谱的完全频谱分配，并产生新的洞察于所得固体内存在的能量和动态因子。最终，这些结果用于将两个晶体的热力学性质合理化，这导致伽马形式是环境条件下γ-形式是由于其主要丰度而在环境条件下更稳定的多晶晶族化的矛盾。总的来说，该研究突出了分子构象，散装包装布置和分子间力对药物晶体的最终性质的组合作用，以及对所有这些效果的详细分析的需要，以预测材料的性质。

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  • 来源
    《Crystal growth & design》 |2018年第11期|共8页
  • 作者

    Ruggiero Michael T.; Sutton Joshua J.; Fraser-Miller Sara J.; Zaczek Adam J.; Korter Timothy M.; Gordon Keith C.; Zeitler J. Axel;

  • 作者单位

    Univ Cambridge Dept Chem Engn &

    Biotechnol Philippa Fawcett Dr Cambridge CB3 0AS England;

    Univ Otago Dept Chem Dodd Walls Ctr Photon &

    Quantum Technol POB 56 Dunedin New Zealand;

    Univ Otago Dept Chem Dodd Walls Ctr Photon &

    Quantum Technol POB 56 Dunedin New Zealand;

    Univ Cambridge Dept Chem Engn &

    Biotechnol Philippa Fawcett Dr Cambridge CB3 0AS England;

    Syracuse Univ Dept Chem Ctr Sci &

    Technol 1 014 New York NY 13244 USA;

    Univ Otago Dept Chem Dodd Walls Ctr Photon &

    Quantum Technol POB 56 Dunedin New Zealand;

    Univ Cambridge Dept Chem Engn &

    Biotechnol Philippa Fawcett Dr Cambridge CB3 0AS England;

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  • 正文语种 eng
  • 中图分类 晶体学;
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