| Cite this article as: 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.(原子与分子物理学报), 2025, 42: 041002 (in Chinese) |
| Quantum chemical calculations and validation of the intermolecular interactions between baicalin and matrine |
| Hits 355 Download times 35 Received:October 07, 2023 Revised:October 14, 2023 |
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| DOI
10.19855/j.1000-0364.2025.041002 |
| Key Words
matrine baicalin proton transfer Ion co-amorphous |
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| Abstract
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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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