原子与分子物理学报2024，Vol.41Issue(6)：35-38,4.DOI:10.19855/j.1000-0364.2024.061006
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
摘要
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分类
化学化工引用本文复制引用
李丽华,魏冉,张鑫,李云志,王爱香,夏其英..银杏内酯分子结构和光谱性质的理论研究[J].原子与分子物理学报,2024,41(6):35-38,4.基金项目
大学生创新创业项目(X202210452045) （X202210452045）
临沂大学教改项目(G2021SZ21) （G2021SZ21）
