白花丹素分子结构和红外光谱的密度泛函理论研究

白花丹素(5-羟基-2-甲基-1,4-萘醌)是中药白花丹的主要成分之一,是一种具有抗肿瘤活性的萘醌类化合物.采用密度泛函(DFT)B3LYP/6-31+G(d)方法对白花丹素分子的几何构型进行全优化,得到其几何构型参数,进一步计算得到白花丹素的红外振动光谱.对计算得到的振动频率进行归属和解析并与文献值比较,发现理论计算...

Study on molecular structure and infrared spectrum of plumbagin by density functional theory

Plumbagin（5-hydroxy-2-methyl-1,4-naphthoquinone） is a major active component of Chinese medicine plumbago zeylanica L.It is a naphthoquinone derivative and has been shown to have antitumor activities.In the present research,the geometrical configuration of plumbagin was optimized using density-functional theory at the B3LYP/6-31＋G（d） level,and the geometrical configuration parameters were obtained.Further,its infrared（IR） spectrum was calculated using the same method.The vibrational modes of IR spectrum were assigned and compared with experimental data.It was found that the calculated IR spectra1 features were in good agreement with the experimenta1 ones.This indicates that DFT is a useful method for the structure optimization and IR spectrum calculation of naphthoquinone derivatives.The theoretica1 calculation results of IR spectrum can provide useful information for the prediction of spectral property and investigation of structure-activity relationship of naphthoquinone derivatives.