银杏内酯分子结构和光谱性质的理论研究  

Theoretical study on molecular structures and spectral properties of ginkgolides

作　　者：李丽华 魏冉 张鑫 李云志 王爱香 夏其英 LI Li-Hua;WEI Ran;ZHANG Xin;LI Yun-Zhi;WANG Ai-Xiang;XIA Qi-Ying(School of Chemistry and Chemical Engineering,Linyi University,Linyi 276000,China)

机构地区：[1]临沂大学化学化工学院,临沂276000

出　　处：《原子与分子物理学报》2024年第6期35-38,共4页Journal of Atomic and Molecular Physics

基　　金：大学生创新创业项目(X202210452045);临沂大学教改项目(G2021SZ21)。

摘　　要：采用密度泛函理论方法详细考察四种银杏内酯分子(银杏内酯A、B、C和J)的结构和光谱性质.研究发现,改变银杏内酯上的取代基,银杏内酯分子骨架具有相对稳定的结构.基于优化得到的稳定结构,我们计算得到了四种银杏内酯分子的红外(Infrared,IR)光谱、拉曼(Raman)光谱和振动圆二色(Vibrational circular dichroism,VCD)光谱性质.我们发现,四种银杏内酯分子的IR光谱图在1100 cm^(-1)有较明显的区别,这些振动峰主要是银杏内酯分子中C-O-C键的伸缩振动峰.在Raman光谱图中,波长在3600cm^(-1)处为银杏内酯分子中羟基的伸缩振动,银杏内酯A、银杏内酯B、银杏内酯C分裂成了两个强度不等的振动峰,而银杏内酯J分子表现为一个宽的振动峰.在VCD光谱图中,我们发现四种银杏内酯分子在3800 cm^(-1)附近有明显的区别.In this work, four ginkgolide molecules (ginkgolides A, B, C and J ) were selected as the research objects, and their structures and spectral properties were investigated by density functional theory method. Our results indicated that the molecular skeleton of ginkgolides has a relatively stable structures by changing the substituents on ginkgolides. Based on the optimized structures, we calculated the Infrared (IR ), Raman, vibrational circular dichroism (VCD ) spectral properties of four ginkgolide molecules. We found that the IR spectra of the four ginkgolide molecules have obvious difference at 1100 cm^(-1) , and this peak is mainly the stretching vibration mode of the C-O-C bond in ginkgolides. For the Raman spectra, the stretching vibration of the hydroxyl group is located at 3200 cm^(-1) , where ginkgolides A, B and C split into two peaks, while ginkgolide J displays a somewhat wide vibrational peak. For the VCD spectra, we found that four ginkgolide molecules are distinctly different around 3800 cm^(-1) .

关 键 词：银杏内酯 分子结构 密度泛函理论 光谱性质 

分 类 号：O641[理学—物理化学]