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首页> 美国卫生研究院文献>Molecules >Combined X-ray Crystallographic IR/Raman Spectroscopic and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate
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Combined X-ray Crystallographic IR/Raman Spectroscopic and Periodic DFT Investigations of New Multicomponent Crystalline Forms of Anthelmintic Drugs: A Case Study of Carbendazim Maleate

机译：结合的X射线晶体学IR /拉曼光谱和定期DFT研究驱虫药的新多组分结晶形式：马来酸多菌灵的案例研究

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摘要

Synthesis of multicomponent solid forms is an important method of modifying and fine-tuning the most critical physicochemical properties of drug compounds. The design of new multicomponent pharmaceutical materials requires reliable information about the supramolecular arrangement of molecules and detailed description of the intermolecular interactions in the crystal structure. It implies the use of a combination of different experimental and theoretical investigation methods. Organic salts present new challenges for those who develop theoretical approaches describing the structure, spectral properties, and lattice energy . These crystals consist of closed-shell organic ions interacting through relatively strong hydrogen bonds, which leads to > 200 kJ/mol. Some technical problems that a user of periodic (solid-state) density functional theory (DFT) programs encounters when calculating the properties of these crystals still remain unsolved, for example, the influence of cell parameter optimization on the value, wave numbers, relative intensity of Raman-active vibrations in the low-frequency region, etc. In this work, various properties of a new two-component carbendazim maleate crystal were experimentally investigated, and the applicability of different DFT functionals and empirical Grimme corrections to the description of the obtained structural and spectroscopic properties was tested. Based on this, practical recommendations were developed for further theoretical studies of multicomponent organic pharmaceutical crystals.
机译：多组分固体形式的合成是修饰和微调药物化合物最关键的理化性质的重要方法。新的多组分药物材料的设计需要有关分子的超分子排列的可靠信息，以及对晶体结构中分子间相互作用的详细描述。它意味着结合使用不同的实验和理论研究方法。对于开发描述结构，光谱性质和晶格能的理论方法的人来说，有机盐提出了新的挑战。这些晶体由通过相对强的氢键相互作用的闭壳有机离子组成，这导致> 200 kJ / mol。周期性（固态）密度泛函理论（DFT）程序的用户在计算这些晶体的性能时遇到的一些技术问题仍未解决，例如，晶胞参数优化对值，波数，相对强度的影响低频区域等的拉曼活性振动。在这项工作中，实验研究了一种新的两组分马来酸多菌灵晶体的各种性质，并将不同的DFT功能和经验性Grimme校正应用于所获得的描述。测试了结构和光谱性质。在此基础上，针对多组分有机药物晶体的进一步理论研究提出了实用建议。

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