| 引用本文格式: Cui Jia-Jun,Li Meng-Ren,Gu Yong-Qiang,Huang Mei-Ling,Guo Hong-Ying,Yang Ji-You,Huan Wei-Wei,Li Jie. Theoretical Study on the Molecular Structure and Properties of D-Limonene [J]. J. At. Mol. Phys., 2026, 43: 031007 (in Chinese) [崔家俊,李梦忍,古永强,黄美玲,郭洪影,杨积有,郇伟伟,李洁. D-柠檬烯分子结构及性质的理论研究 [J]. 原子与分子物理学报, 2026, 43(3): 031007] |
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| D-柠檬烯分子结构及性质的理论研究 |
| Theoretical Study on the Molecular Structure and Properties of D-Limonene |
| 摘要点击 1053 全文点击 752 投稿时间：2025-01-07 修订日期：2025-02-18 |
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| DOI编号
10.19855/j.1000-0364.2026.031007 |
| 中文关键词
D-柠檬烯 分子结构 晶体结构 理论研究 |
| 英文关键词
D-Limonene Molecular structure Crystal structure Theoretical study |
| 基金项目
国家自然科学(32201238,32371809)；浙江省属高校基本科研业务费专项资金(2024TD002)；浙江省基础公益研究计划项目(LGC22B010001) |
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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成分,包括挥发油、萜类化合物、黄酮类等,其中D-柠檬烯作为主要单萜类成分,具有显著的抗氧化、抗肿瘤等生物活性.本文采用量子化学计算方法对D-柠檬烯的分子及其物理化学性质进行了研究,得到其几何结构参数、红外光谱特征及热力学稳定性等信息,根据统计热力学原理,计算了D-柠檬烯的标准热力学函数,包括标准恒压摩尔热容( C0p,m )、标准摩尔熵( S0m )和标准摩尔焓( H0m ). 在DFT方法优化分子结构的基础上,采用Dreiding力场方法预测D-柠檬烯的最可能堆积方式属于P212121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(4.570 eV),表明其具有较好的稳定性.在Fermi 能级附近,D-柠檬烯晶体中的导带主要来自于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 pseudo-pericarp of Torreya grandis seeds contains a wealth of active components, including volatile oils, terpenes, flavonoids, and other compounds. Among these, D-limonene, as the primary monoterpene component, exhibits significant antioxidative and antitumor bioactivities. In this study, we employed quantum chemical calculation methods to investigate the molecular structure and physicochemical properties of D-limonene. We obtained its geometric parameters, infrared spectral characteristics, and thermodynamic stability information. Based on statistical thermodynamic principles, we calculated the standard thermodynamic functions of D-limonene, including the standard molar heat capacity at constant pressure, the standard molar entropy, and the standard molar enthalpy. Using the Density Functional Theory (DFT) method to optimize the molecular structure, we applied the Dreiding force field method to determine that the most probable packing mode of D-limonene belongs to the P212121 space group. Further optimization of its crystal structure was carried out using the DFT-GGA-RPBE method, and calculations were made for the band structure and density of states. It was found that D-limonene has a relatively wide band gap (4.570 eV), indicating its good stability. Near the Fermi level, the conduction band in the D-limonene crystal is primarily contributed by the 2p orbitals of carbon atoms, while the valence band is mainly derived from the s orbitals of hydrogen atoms. |
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