Theoretical Study on Infrared Vibration Spectrum of Catalpol by DFT
SUN Xiao-li1, DONG Chun-hong2, SUN Yu-an1, FU De-xue2, XIE Bing1, WANG Guo-qing1*
1. Department of Applied Chemistry, Zhengzhou University of Light Industry, Zhengzhou 450002, China 2. Research Center for Huai Chinese Medicines, Jiaozuo University, Jiaozuo 454003, China
Abstract：The catalpol, which can be isolated from the Chinese traditional herbs Rehmannia glutinosa as an effective and active ingredient, is an iridoid glycoside with many pharmacological functions. The molecular structure and the infrared (IR) spectrum of catalpol were calculated using density-functional theory (B3LYP) at 6-311G** level, and the theoretical frequency was scaled by 0.96. The vibrational modes of IR spectrum were assigned and compared with that of the experimental data. The calculated IR spectral features from DFT are in good agreement with the experimental ones. The results indicate that DFT is an useful method for the structure optimization and IR spectrum calculation of the iridoid compounds, which can be isolated from natural resources and often with difficulty. The theoretical calculation results of IR spectrum can provide useful information for the prediction of the theoretical property and investigation of the structure-activity relationship of the iridoid compounds.
Key words：Catalpol;IR spectrum;Density-functional theory (DFT)
孙晓丽1,董春红2,孙雨安1,符德学2,谢 冰1,王国庆1* . 基于密度泛函方法的梓醇红外光谱的预测[J]. 光谱学与光谱分析, 2009, 29(09): 2383-2387.
SUN Xiao-li1, DONG Chun-hong2, SUN Yu-an1, FU De-xue2, XIE Bing1, WANG Guo-qing1* . Theoretical Study on Infrared Vibration Spectrum of Catalpol by DFT. SPECTROSCOPY AND SPECTRAL ANALYSIS, 2009, 29(09): 2383-2387.
