摘要
为了更好地了解大黄素的物理化学性质,在Gaussian09程序包中,采用密度泛函理论(DFT),B3LYP/6-31G方法对大黄素的基态最稳定结构进行了优化,研究探讨了大黄素的结构特点。并在其稳定构型的基础上,用B3LYP/6-31G方法计算了大黄素分子的红外振动光谱,根据振动强度的不同将其红外光谱分成三个区域,分析了各区域的振动情况。
Emodin is a kind of hydroanthraquinones compound with extensive pharmacological action.In order to better explore the physical and chemical properties of the emodin,the most stable configuration of the emodin was optimized with the method of density functional theory(DFT)at B3LYP/6-31G level.The characteristics of the optimized configuration of the emodin were studied.Based on the configuration of optimization,the infrared spectra(IR)of emodin molecule were calculated by DFT B3LYP/6-31G method.Then the data of IR were analyzed,and the peak of the spectrum was relegated.
作者
梁小蕊
方啸天
牛妍懿
LIANG Xiao-rui;FANG Xiao-tian;NIU Yan-yi(Naval Aviation University,Yantai Shandong 264001,China;Cadet Team 26,Naval Aviation University,Yantai Shandong 264001,China)
出处
《当代化工》
CAS
2020年第6期1131-1134,共4页
Contemporary Chemical Industry
关键词
大黄素
密度泛函理论
红外光谱
振动频率
Emodin
Density functional theory
Infrared spectra
Vibration frequency
