| 引用本文格式: Guo Ya-Jing,Zhang Yong-Gang. Density-functional Theory Study of the Structural and Spectra Properties for C13H19N3O7 [J]. J. At. Mol. Phys., 2026, 43: 041007 (in Chinese) [郭雅晶,张永刚. 基于密度泛函理论研究C13H19N3O7结构与光谱性质* [J]. 原子与分子物理学报, 2026, 43(4): 041007] |
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| 基于密度泛函理论研究C13H19N3O7结构与光谱性质* |
| Density-functional Theory Study of the Structural and Spectra Properties for C13H19N3O7 |
| 摘要点击 479 全文点击 218 投稿时间：2025-02-21 修订日期：2025-03-12 |
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| DOI编号
10.19855/j.1000-0364.2026.041007 |
| 中文关键词
莫诺匹拉韦 密度泛函理论 含时密度泛函理论 概念密度泛函理论 紫外可见光谱 |
| 英文关键词
Molnupiravir Density functional theory Time-dependent density functional theory Conceptual density functional theory UV-Vis |
| 基金项目
国家自然科学基金(12004276)、山西省科技厅基础研究计划面上项目(202203021221214)和山西省高等学校科技创新项目(2023L236)资助 |
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| 中文摘要
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| 莫诺匹拉韦(英文全称Molnupiravir,分子式为C13H19N3O7)作为全球首批用于治疗新冠肺炎(COVID-19)口服小分子药物,由默沙东公司和Ridgeback生物治疗公司联合开发. 本文通过量子化学计算方式对C13H19N3O7化合物进行系统研究,为今后实验研究提供详实理论依据. 本研究通过Gaussian软件包和GaussView软件结合进行分析,在B3LYP/6-31g(d, p)基组水平上采用密度泛函理论(DFT)优化C13H19N3O7团簇几何和电子结构. 然后基于该团簇基态稳定结构下,其激发态紫外可见吸收谱研究使用相同基组水平并采用极化连续介质模型(PCM)下运用含时密度泛函理论(TDDFT)进行. 最后选用概念密度泛函理论(CDFT)研究了该团簇化学反应性质. 研究结果表明,优化所得C13H19N3O7分子几何结构对称性均为C1；从分子轨道的角度考虑,C13H19N3O7分子更有利于空穴传输；C13H19N3O7团簇IR和Raman振动谱分布区间相同(均分布在0～1850 cm-1和3000～3850 cm-1区间),分子内部振动模式对IR和Raman振动峰值分布具有重要的影响；该分子UV-Vis吸收峰集中在150～350 nm区间,这些吸收峰是由于Ring1上原子之间π—π*键过渡以及Ring2上离域分布向Ring1集中迁移引起的. 通过理论研究,可以为实验研究提供可对比的预判值,也为今后实验研究提供可行性参照值. |
| 英文摘要
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| Molnupiravir(formula C13H19N3O7) is the world"s first small-molecule oral drug approved for the treatment of COVID-19 pneumonia, developed by Merck and Ridgeback biotherapy. The compound of C13H19N3O7 has been studied systematically by theoretical calculations in this paper, which provides a detailed theoretical basis for future experimental research. In this research, combining the Gaussian software package and GaussView software to carry out theoretical calculation, the geometrical and electronic structures of C13H19N3O7 cluster are optimized by using density functional theory (DFT) at the B3LYP/6-31g(d, p) level. Then, based on the stable ground state of the cluster, the excited UV-Vis absorption spectrum of the cluster are studied using the same basis set level and the polarized continuum model (PCM) using time-dependent density functional theory (TDDFT). At last, the chemical reaction properties of the cluster are studied by using conceptual density functional theory (CDFT). The results have showed that the geometric symmetry of C13H19N3O7 was C1. From the point of view of molecular orbital, C13H19N3O7 was more favorable for hole transport. The IR and Raman spectra of C13H19N3O7 had the same distribution intervals (0～1850 cm-1 and 3000～3850 cm-1), and the internal vibrational modes of C13H19N3O7 clusters had an important influence on the distribution of IR and Raman peaks. The UV-Vis absorption peaks of the molecule were concentrated in the range of 150～350 nm. These absorption peaks were caused by the π-π* bond transition between the atoms on Ring1 and the off-domain distribution on Ring2 moving towards Ring1. Through the theoretical research, it can provide the comparable theoretical value for the experimental research and the feasible reference value for the future experimental research. |
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