| Cite this article as: 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.(原子与分子物理学报), 2025, 42: 021007 (in Chinese) |
| Theoretical study on the molecular and crystal structures of torreyagrandate |
| Hits 200 Download times 285 Received:June 15, 2023 Revised:June 29, 2023 |
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| DOI
10.19855/j.1000-0364.2025.021007 |
| Key Words
torreyagrandate molecular structure crystal structure theoretical study |
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| Abstract
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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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