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
李丽华 1魏冉 1张鑫 1李云志 1王爱香 1夏其英1
作者信息
- 1. 临沂大学化学化工学院,临沂 276000
- 折叠
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(Vibra-tional 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3600 cm-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.
Abstract
In this work,four ginkgolide molecules(ginkgolides A,B,C and J)were selected as the research ob-jects,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 di-chroism(VCD)spectral properties of four ginkgolide molecules.We found that the IR spectra of the four ginkgol-ide 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 vibra-tional 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Key words
Ginkgolide/Molecular structure/Density functional theory/Spectral properties引用本文复制引用
基金项目
大学生创新创业项目(X202210452045)
临沂大学教改项目(G2021SZ21)
出版年
2024
国家科技期刊平台
NSTL
维普
万方数据