摘要
目的:通过理论计算比较五味子中4种木脂素的结构和谱学性质差异。方法:采用密度泛函理论(DFT)B3LYP方法和极化连续模型(PCM),在6-31+G**水平上对气相和甲醇溶剂中的4种木脂素进行理论计算,对它们的分子几何构型、紫外-可见光谱、红外振动光谱和电子结构进行了分析。结果:4种木脂素的几何结构参数在气相和甲醇中计算值相差不大,紫外-可见光谱特征峰除酯甲较高外,其余三者非常接近;红外特征峰彼此相近,在甲醇中峰强度增加,红外光谱与官能团大致符合;4种木脂素都是极性分子,前线轨道分布基本类似,但酯甲最低未占轨道(LUMO)则是由苯甲酰基构成;计算数值与实验值较为符合。结论:通过理论计算值与实验值进行对比分析,用量子化学方法对五味子木脂素类化合物进行理论研究是有效的,并能通过计算来讨论其电荷转移和取代基效应,对理论研究和实验研究具有一定的参考价值。
Objective： To analyze the structures and spectral difference of four kinds of lignans in Schisandra Chinensis（Turcz.） Baill. through theoretical calculation. Methods： The geometrical structure, ultravioletvisible spectrum, infrared vibrational spectrum and electronic structure of four kinds of lignans in Schisandra Chinensis were studied at the level of DFT/B3LYP/6-31＋G＊＊ in gas phase and methanol, the solvent effects were considered by polarizable continuum model（PCM）. Results： The optimized geometrical structure parameters of the lignans were close to each other in gas phase and in methanol. The calculated UV-Vis spectral characteristic peaks were similar to each other but Schisantherin A was higher than the other three. To the IR vibrational spectra, the peak strength increased in methanol. All lignans were polar molecules, and only the LUMO of Schisantherin A located at benzoyl group. All computed data were agreed well with available reported data. Conclusion： The results of deep understanding of the structure and properties of four kinds of lignans in Schisandra Chinensis（Turcz.） Baill. have certain scientific significance.
出处
《温州医科大学学报》
CAS
2017年第1期42-46,共5页
Journal of Wenzhou Medical University
