| 引用本文格式: Chen Yu-Feng,Ren Li-Ying,Chen Hui,Zhao Ning,Han Jin-Ling,Li Yu-Tong. Theoretical Study on Raman spectrum of Gatifloxacin [J]. J. At. Mol. Phys., 2025, 42: 031002 (in Chinese) [陈玉锋,任黎英,陈慧,赵宁,韩金玲,李雨桐. 加替沙星拉曼光谱的理论研究 [J]. 原子与分子物理学报, 2025, 42(3): 031002] |
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| 加替沙星拉曼光谱的理论研究 |
| Theoretical Study on Raman spectrum of Gatifloxacin |
| 摘要点击 160 全文点击 136 投稿时间：2023-05-15 修订日期：2023-06-16 |
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| DOI编号
10.19855/j.1000-0364.2025.031002 |
| 中文关键词
加替沙星 密度泛函理论 拉曼光谱 紫外光谱 |
| 英文关键词
Gatifloxacin Density functional theory Raman spectrum Ultraviolet spectrum |
| 基金项目
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| 中文摘要
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| 基于密度泛函理论(DFT)，在MO62X/6-311G(d,p)基组水平下对加替沙星分子的初始结构进行优化。计算其振动频率，根据势能函数分布分析采用VEDA4软件包计算结果对频率范围内特征振动模式进行完整的归属指认，并和实验光谱进行了对比。绘制HOMO-LUMO轨道图来确定给体和受体，计算HOMO和LUMO轨道能量及能隙差，分析分子的稳定性，为选择合适的激发线波长以产生更好的电磁场共振提供理论参考依据。绘制了分子表面静电势，分析分子可能发生亲电和亲核反应的位点。利用含时密度泛函理论(TDDFT)计算了加替沙星分子的激发态，讨论了加替沙星分子内的电子跃迁。该研究为分析加替沙星的光谱和电子结构提供了理论基础。 |
| 英文摘要
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| Based on density functional theory (DFT), the initial structure of gatifloxacin was optimized at the MO62X/6-311G(d, p) basis set level. The vibration frequency is calculated. According to the distribution analysis of potential energy function, the characteristic vibration modes in the frequency range are completely assigned by VEDA4 software package and compared with the experimental spectrum. The HOMO-LUMO orbital diagram is drawn to determine the donor and acceptor, calculate the HOMO and LUMO orbital energy and energy gap, analyze the stability of the molecule, and provide a theoretical reference for selecting the appropriate excitation line wavelength to produce better electromagnetic field resonance. The molecular surface electrostatic potential was plotted, which can be predicted where the molecule may undergo electrophilic and nucleophilic reactions. The excited state and UV absorption spectrum of gatifloxacin were calculated by time-dependent density functional theory (TDDFT), and the intramolecular electronic transition of gatifloxacin was discussed. This study provides a theoretical basis for analyzing the spectrum and electronic structure of gatifloxacin, and also provides important information for understanding the mechanism of gatifloxacin. |
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