| 引用本文格式: Dong Zhi,Shu Qi-Jiang,Tian Shuang,Wang Jiao,Hou An-Guo,Wang Wen-Ping. Quantum chemical calculations and validation of the intermolecular interactions between baicalin and matrine [J]. J. At. Mol. Phys., 2025, 42: 041002 (in Chinese) [董志,舒启江,田爽,王皎,侯安国,王文苹. 黄芩苷与苦参碱分子间相互作用的量子化学计算与验证 [J]. 原子与分子物理学报, 2025, 42(4): 041002] |
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| 黄芩苷与苦参碱分子间相互作用的量子化学计算与验证 |
| Quantum chemical calculations and validation of the intermolecular interactions between baicalin and matrine |
| 摘要点击 488 全文点击 290 投稿时间：2023-10-07 修订日期：2023-10-14 |
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| DOI编号
10.19855/j.1000-0364.2025.041002 |
| 中文关键词
苦参碱 黄芩苷 质子转移 离子共无定型物 |
| 英文关键词
matrine baicalin proton transfer Ion co-amorphous |
| 基金项目
国家自然科学基金 |
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| 中文摘要
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| 为探究苦参碱能极大增强和黄芩苷在水中的溶解度的原因，采用量子计算对二者反应过程及共存状态进行分析，并使用单晶衍射和红外图谱验证计算结果。本文研究表明，黄芩苷和苦参碱并非简单的以非共价作用相结合，二者存在质子转移现象，反应生成黄芩苷阴离子和苦参碱阳离子，以静电作用为主导形成共无定型物，导致水溶性极大增加。 |
| 英文摘要
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| In order to investigate the reason of matrine can greatly enhance the solubility of baicalin in water, the reaction process and the coexistence state of the two were analysed by quantum calculations, and the calculations were verified using single-crystal diffraction and infrared spectroscopy. This paper shows that baicalein and matrine are not simply combined by non-covalent interaction, but there is a proton transfer phenomenon between them, and the reaction generates baicalein anion and matrine cation, which are electrostatically dominated to form a co-amorphous species, leading to a great increase in water solubility. |
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