| 引用本文格式: Du Hong-Chen,Huan Wei-Wei,Pan Rong-Kai,Li Jie,Liu Bin,Li Meng-Ren,Ma Zhan,Feng Li-Juan,Liu Jun,Meng Ling-Cheng,Liu Hai-Jian,Xing Ren-Wei,Dong Xi-Qing,Sun Chao,Li Chun-Xia,Wang Heng-Quan. Theoretical study on the molecular and crystal structures of torreyagrandate [J]. J. At. Mol. Phys., 2025, 42(2): 021007 (in Chinese) 杜洪臣,郇伟伟,潘荣凯,李洁,刘彬,李梦忍,马湛,冯丽娟,刘军,孟令成,刘海舰,邢仁卫,董希青,孙超,李春霞,王恒全. 香榧酯分子及晶体结构的理论研究 [J]. 原子与分子物理学报, 2025, 42(2): 021007] |
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| 香榧酯分子及晶体结构的理论研究 |
| Theoretical study on the molecular and crystal structures of torreyagrandate |
| 摘要点击 199 全文点击 279 投稿时间：2023-06-15 修订日期：2023-06-29 |
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| DOI编号
10.19855/j.1000-0364.2025.021007 |
| 中文关键词
香榧酯；分子结构；晶体结构 理论研究 |
| 英文关键词
torreyagrandate molecular structure crystal structure theoretical study |
| 基金项目
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| 中文摘要
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| 香榧子假种皮中含有丰富的活性物质，挥发油、萜类、黄酮类等物质。香榧酯作为一种二萜类物质，具有抗氧化活性、抗病毒作用。本文采用量子化学计算方法对香榧酯的分子及晶体结构进行研究，得到其微观结构参数、红外光谱、晶胞参数。根据统计热力学原理，计算了标题物的标准热力学函数，包括摩尔热容（Cop,m）、摩尔熵（Som）和摩尔焓（Hom）。在DFT优化分子结构的基础上，采用力场方法得到香榧酯的最可能堆积方式属于P21空间群，进一步采用DFT GGA-RPBE方法优化其晶体结构，并计算能带结构和态密度，发现其带隙较宽（3.324 eV），表明其具有较好的稳定性。在Fermi能级附近，香榧酯晶体中的导带主要来自于O原子和C原子的2p轨道的贡献，而价带主要来自于H原子的s轨道。 |
| 英文摘要
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| The Aril of Torreya grandis contains abundant active substances, such as volatile oil, terpenoids, flavonoids, etc. torreyagrandate, as a diterpenoid compound, has antioxidant activity and antiviral effects. In this paper, the molecular and crystal structures of torreyagrandate were studied using quantum chemical calculations to obtain their microstructural parameters, infrared spectra and unit cell parameters. On the basis of the principle of statistical thermodynamics, the standard molar heat capacity, entropy, and enthalpy from 200 to 800 K were evaluated. The force field method was used to predict the possible crystal structure based on the molecular structure and the resulted crystal structure has the P21 space group and was further refined by DFT. The band gap of the crystal is large (3.324 eV), which indicates that torreyagrandate is relatively stable. The conduction bands in the crystal of torreyagrandate are mainly from the contribution of 2p orbitals of O and C atoms, while the valence bands are mainly from the s orbitals of H atoms. |
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