| Cite this article as: Li Li-Hua,Wei Ran,Zhang Xin ,Li Yun-Zhi,Wang Ai-Xiang,Xia Qi-Ying. Theoretical study on molecular structures and spectral properties of ginkgolides [J]. J. At. Mol. Phys.(原子与分子物理学报), 2024, 41: 061006 (in Chinese) |
| Theoretical study on molecular structures and spectral properties of ginkgolides |
| Hits 256 Download times 51 Received:February 18, 2023 Revised:March 08, 2023 |
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Ginkgolide Molecular structure Density functional theory Spectra properties |
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| Abstract
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| In this work, four ginkgolide molecules (ginkgolides A, B, C and J) were selected as the research objects, and their structures and spectral properties were investigated by density functional theory method. Our results indicated that the molecular skeleton of ginkgolides has a relatively stable structures by changing the substituents on ginkgolides. Based on the optimized structures, we calculated the Infrared (IR), Raman, vibrational circular dichroism (VCD) spectral properties of four ginkgolide molecules. We found that the IR spectra of the four ginkgolide molecules have obvious difference at 1100 cm-1, and this peak is mainly the stretching vibration mode of the C-O-C bond in ginkgolides. For the Raman spectra, the stretching vibration of the hydroxyl group is located at 3200 cm-1, where ginkgolides A, B and C split into two peaks, while ginkgolide J displays a somewhat wide vibrational peak. For the VCD spectra, we found that four ginkgolide molecules are distinctly different around 3800 cm-1. |
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